REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1z8o_1_A DATA FIRST_RESID 3 DATA SEQUENCE TVPDLESDSF HVDWYRTYAE LRETAPVTPV RFLGQDAWLV TGYDEAKAAL DATA SEQUENCE SDLRLSSDPK KKYPGVEVEF PAYLGFPEDV RNYFATNMGT SDPPTHTRLR DATA SEQUENCE KLVSQEFTVR RVEAMRPRVE QITAELLDEV GDSGVVDIVD RFAHPLPIKV DATA SEQUENCE ICELLGVDEK YRGEFGRWSS EILVMDPERA EQRGQAAREV VNFILDLVER DATA SEQUENCE RRTEPGDDLL SALIRVQDDD DGRLSADELT SIALVLLLAG FEASVSLIGI DATA SEQUENCE GTYLLLTHPD QLALVRRDPS ALPNAVEEIL RYIAPPETTT RFAAEEVEIG DATA SEQUENCE GVAIPQYSTV LVANGAANRD PKQFPDPHRF DVTRDTRGHL SFGQGIHFCM DATA SEQUENCE GRPLAKLEGE VALRALFGRF PALSLGIDAD DVVWRRSLLL RGIDHLPVRL DATA SEQUENCE DG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.692 174.700 -0.013 0.000 1.109 3 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 3 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 4 V N 1.883 121.782 119.914 -0.024 0.000 2.508 4 V HA 0.588 4.763 4.120 0.092 0.000 0.281 4 V C -2.327 173.770 176.094 0.006 0.000 1.041 4 V CA -1.729 60.550 62.300 -0.035 0.000 1.016 4 V CB -0.148 31.631 31.823 -0.073 0.000 0.984 4 V HN 0.546 nan 8.190 nan 0.000 0.478 5 P HA 0.175 nan 4.420 nan 0.000 0.269 5 P C -0.698 176.668 177.300 0.110 0.000 1.209 5 P CA 0.147 63.332 63.100 0.141 0.000 0.776 5 P CB 0.359 32.222 31.700 0.272 0.000 0.876 6 D N 2.543 123.053 120.400 0.184 0.000 2.427 6 D HA 0.108 4.803 4.640 0.092 0.000 0.226 6 D C 1.052 177.418 176.300 0.109 0.000 1.076 6 D CA -0.296 53.773 54.000 0.116 0.000 0.849 6 D CB 0.771 41.641 40.800 0.116 0.000 1.052 6 D HN 0.249 nan 8.370 nan 0.000 0.515 7 L N 2.635 123.734 121.223 -0.206 0.000 2.549 7 L HA -0.076 4.319 4.340 0.092 0.000 0.230 7 L C 1.609 178.434 176.870 -0.074 0.000 1.162 7 L CA 0.793 55.228 54.840 -0.675 0.000 0.834 7 L CB -0.112 41.291 42.059 -1.094 0.000 0.947 7 L HN 0.410 nan 8.230 nan 0.000 0.452 8 E N -0.219 120.110 120.200 0.216 0.000 2.447 8 E HA 0.000 4.405 4.350 0.092 0.000 0.195 8 E C 1.097 177.852 176.600 0.260 0.000 1.028 8 E CA 0.064 56.634 56.400 0.282 0.000 0.876 8 E CB 0.362 30.183 29.700 0.202 0.000 0.885 8 E HN 0.459 nan 8.360 nan 0.000 0.500 9 S N 0.690 116.549 115.700 0.265 0.000 2.600 9 S HA 0.011 4.536 4.470 0.092 0.000 0.265 9 S C 0.491 175.229 174.600 0.229 0.000 1.325 9 S CA -0.499 57.826 58.200 0.208 0.000 1.002 9 S CB 1.065 64.360 63.200 0.159 0.000 0.921 9 S HN -0.124 nan 8.310 nan 0.000 0.554 10 D N 1.115 121.596 120.400 0.134 0.000 2.309 10 D HA -0.011 4.684 4.640 0.092 0.000 0.212 10 D C 1.722 178.031 176.300 0.015 0.000 0.968 10 D CA 1.089 55.159 54.000 0.117 0.000 0.882 10 D CB -0.276 40.565 40.800 0.069 0.000 0.918 10 D HN 0.514 nan 8.370 nan 0.000 0.503 11 S N -0.353 115.288 115.700 -0.099 0.000 2.442 11 S HA -0.102 4.423 4.470 0.092 0.000 0.236 11 S C 0.981 175.226 174.600 -0.592 0.000 1.007 11 S CA 0.611 58.599 58.200 -0.352 0.000 0.965 11 S CB -0.142 62.754 63.200 -0.507 0.000 0.773 11 S HN 0.297 nan 8.310 nan 0.000 0.504 12 F N 0.138 119.910 119.950 -0.296 0.000 2.641 12 F HA 0.279 4.795 4.527 -0.018 0.000 0.302 12 F C 1.337 176.516 175.800 -1.034 0.000 1.098 12 F CA 0.016 57.636 58.000 -0.634 0.000 1.318 12 F CB 0.245 38.815 39.000 -0.716 0.000 1.035 12 F HN 0.255 nan 8.300 nan 0.000 0.551 13 H N -1.639 117.381 119.070 -0.084 0.000 3.480 13 H HA 0.403 5.021 4.556 0.103 0.000 0.257 13 H C -0.695 174.712 175.328 0.132 0.000 1.196 13 H CA 0.283 56.211 56.048 -0.200 0.000 1.100 13 H CB 0.795 30.465 29.762 -0.154 0.000 1.683 13 H HN -0.170 nan 8.280 nan 0.000 0.702 14 V N 1.710 121.802 119.914 0.296 0.000 2.462 14 V HA 0.074 4.249 4.120 0.092 0.000 0.288 14 V C 0.015 176.181 176.094 0.120 0.000 1.020 14 V CA -0.865 61.581 62.300 0.243 0.000 0.857 14 V CB 1.978 33.869 31.823 0.113 0.000 1.013 14 V HN 0.344 nan 8.190 nan 0.000 0.431 15 D N 3.178 123.588 120.400 0.017 0.000 2.701 15 D HA -0.268 4.426 4.640 0.092 0.000 0.235 15 D C 0.795 176.930 176.300 -0.275 0.000 1.155 15 D CA 1.632 55.490 54.000 -0.237 0.000 0.649 15 D CB -0.563 40.146 40.800 -0.151 0.000 1.050 15 D HN 0.869 nan 8.370 nan 0.000 0.425 16 W N -1.642 119.449 121.300 -0.348 0.000 2.465 16 W HA -0.051 4.653 4.660 0.074 0.000 0.268 16 W C 1.372 177.515 176.519 -0.627 0.000 1.242 16 W CA 0.415 57.414 57.345 -0.577 0.000 1.248 16 W CB -0.813 28.233 29.460 -0.690 0.000 1.118 16 W HN 0.180 nan 8.180 nan 0.000 0.587 17 Y N 1.246 121.142 120.300 -0.674 0.000 2.439 17 Y HA -0.018 4.594 4.550 0.104 0.000 0.292 17 Y C 2.838 178.678 175.900 -0.100 0.000 1.130 17 Y CA 1.787 59.735 58.100 -0.253 0.000 1.254 17 Y CB -0.655 37.617 38.460 -0.312 0.000 1.000 17 Y HN 0.047 nan 8.280 nan 0.000 0.554 18 R N -0.590 119.839 120.500 -0.118 0.000 2.073 18 R HA -0.112 4.283 4.340 0.092 0.000 0.229 18 R C 1.914 178.164 176.300 -0.084 0.000 1.120 18 R CA 1.805 57.848 56.100 -0.095 0.000 0.967 18 R CB -0.271 29.931 30.300 -0.162 0.000 0.862 18 R HN 0.154 nan 8.270 nan 0.000 0.436 19 T N 0.308 114.734 114.554 -0.213 0.000 2.746 19 T HA -0.155 4.250 4.350 0.092 0.000 0.267 19 T C 1.323 175.948 174.700 -0.126 0.000 1.039 19 T CA 1.412 63.334 62.100 -0.295 0.000 1.142 19 T CB -0.369 68.117 68.868 -0.638 0.000 0.866 19 T HN 0.238 nan 8.240 nan 0.000 0.444 20 Y N 1.592 121.859 120.300 -0.053 0.000 2.181 20 Y HA 0.028 4.598 4.550 0.033 0.000 0.288 20 Y C 2.755 178.693 175.900 0.064 0.000 1.146 20 Y CA 0.111 58.232 58.100 0.036 0.000 1.164 20 Y CB -1.253 37.236 38.460 0.048 0.000 0.982 20 Y HN 0.207 nan 8.280 nan 0.000 0.515 21 A N 0.117 123.088 122.820 0.250 0.000 1.908 21 A HA -0.224 4.151 4.320 0.092 0.000 0.218 21 A C 2.124 179.778 177.584 0.116 0.000 1.181 21 A CA 1.914 54.062 52.037 0.185 0.000 0.627 21 A CB -0.645 18.480 19.000 0.208 0.000 0.818 21 A HN 0.550 nan 8.150 nan 0.000 0.445 22 E N -0.215 120.030 120.200 0.075 0.000 2.072 22 E HA -0.128 4.277 4.350 0.092 0.000 0.191 22 E C 1.965 178.598 176.600 0.056 0.000 0.985 22 E CA 1.101 57.526 56.400 0.041 0.000 0.801 22 E CB -0.282 29.415 29.700 -0.005 0.000 0.750 22 E HN 0.633 nan 8.360 nan 0.000 0.452 23 L N 0.494 121.767 121.223 0.084 0.000 2.027 23 L HA -0.138 4.257 4.340 0.092 0.000 0.206 23 L C 2.781 179.709 176.870 0.098 0.000 1.074 23 L CA 0.999 55.900 54.840 0.101 0.000 0.745 23 L CB -0.368 41.789 42.059 0.163 0.000 0.898 23 L HN 0.062 nan 8.230 nan 0.000 0.433 24 R N 0.529 121.097 120.500 0.114 0.000 2.091 24 R HA -0.211 4.184 4.340 0.092 0.000 0.238 24 R C 2.129 178.473 176.300 0.074 0.000 1.136 24 R CA 1.815 57.971 56.100 0.094 0.000 0.959 24 R CB -0.106 30.256 30.300 0.103 0.000 0.856 24 R HN 0.428 nan 8.270 nan 0.000 0.437 25 E N -1.089 119.153 120.200 0.070 0.000 2.118 25 E HA -0.160 4.245 4.350 0.092 0.000 0.195 25 E C 1.799 178.427 176.600 0.046 0.000 0.992 25 E CA 1.857 58.289 56.400 0.054 0.000 0.804 25 E CB 0.031 29.760 29.700 0.049 0.000 0.741 25 E HN 0.387 nan 8.360 nan 0.000 0.458 26 T N -0.203 114.379 114.554 0.048 0.000 2.814 26 T HA 0.152 4.557 4.350 0.092 0.000 0.254 26 T C 0.473 175.201 174.700 0.047 0.000 1.037 26 T CA 1.008 63.133 62.100 0.041 0.000 1.143 26 T CB 0.303 69.193 68.868 0.037 0.000 0.866 26 T HN 0.153 nan 8.240 nan 0.000 0.431 27 A N 1.516 124.370 122.820 0.058 0.000 2.604 27 A HA 0.539 4.914 4.320 0.092 0.000 0.285 27 A C -2.278 175.351 177.584 0.075 0.000 1.095 27 A CA -1.101 50.975 52.037 0.066 0.000 0.842 27 A CB 1.052 20.096 19.000 0.073 0.000 1.385 27 A HN 0.009 nan 8.150 nan 0.000 0.404 28 P HA -0.064 nan 4.420 nan 0.000 0.222 28 P C 0.254 177.594 177.300 0.066 0.000 1.142 28 P CA 1.224 64.360 63.100 0.061 0.000 0.788 28 P CB 0.189 31.917 31.700 0.047 0.000 0.767 29 V N -0.510 119.459 119.914 0.092 0.000 2.419 29 V HA 0.388 4.563 4.120 0.092 0.000 0.287 29 V C -0.147 176.092 176.094 0.242 0.000 1.017 29 V CA -0.270 62.116 62.300 0.143 0.000 0.844 29 V CB 1.672 33.550 31.823 0.091 0.000 1.011 29 V HN -0.038 nan 8.190 nan 0.000 0.429 30 T N 6.193 120.888 114.554 0.235 0.000 2.900 30 T HA 0.616 5.021 4.350 0.092 0.000 0.303 30 T C -3.023 171.621 174.700 -0.093 0.000 1.142 30 T CA -1.811 60.370 62.100 0.134 0.000 1.007 30 T CB 2.640 71.541 68.868 0.056 0.000 1.156 30 T HN 0.320 nan 8.240 nan 0.000 0.490 31 P HA 0.380 nan 4.420 nan 0.000 0.271 31 P C -0.960 176.118 177.300 -0.370 0.000 1.216 31 P CA -0.259 62.371 63.100 -0.783 0.000 0.776 31 P CB 0.696 31.880 31.700 -0.861 0.000 0.881 32 V N 0.955 120.671 119.914 -0.330 0.000 3.182 32 V HA 0.726 4.901 4.120 0.092 0.000 0.308 32 V C -0.967 175.042 176.094 -0.143 0.000 1.240 32 V CA -1.047 61.143 62.300 -0.183 0.000 1.063 32 V CB 2.594 34.313 31.823 -0.173 0.000 1.076 32 V HN 0.201 nan 8.190 nan 0.000 0.446 33 R N 0.957 121.414 120.500 -0.072 0.000 2.637 33 R HA 0.777 5.172 4.340 0.092 0.000 0.291 33 R C -1.897 174.464 176.300 0.102 0.000 0.963 33 R CA -0.410 55.686 56.100 -0.006 0.000 0.901 33 R CB 1.918 32.217 30.300 -0.002 0.000 1.160 33 R HN 0.864 nan 8.270 nan 0.000 0.457 34 F N 2.747 122.635 119.950 -0.103 0.000 2.683 34 F HA 0.181 4.777 4.527 0.116 0.000 0.333 34 F C -0.652 175.107 175.800 -0.069 0.000 1.160 34 F CA -1.062 56.875 58.000 -0.104 0.000 1.099 34 F CB 0.630 39.545 39.000 -0.142 0.000 1.344 34 F HN 0.404 nan 8.300 nan 0.000 0.534 35 L N 5.472 126.425 121.223 -0.449 0.000 3.737 35 L HA -0.079 4.315 4.340 0.092 0.000 0.418 35 L C 1.139 177.892 176.870 -0.195 0.000 1.216 35 L CA 1.460 56.042 54.840 -0.430 0.000 0.915 35 L CB -1.638 40.029 42.059 -0.653 0.000 1.834 35 L HN 1.459 nan 8.230 nan 0.000 0.943 36 G N -0.908 107.829 108.800 -0.104 0.000 2.198 36 G HA2 -0.265 3.750 3.960 0.092 0.000 0.260 36 G HA3 -0.265 3.750 3.960 0.092 0.000 0.260 36 G C 0.226 175.104 174.900 -0.036 0.000 1.025 36 G CA 0.821 45.887 45.100 -0.056 0.000 0.769 36 G HN 1.031 nan 8.290 nan 0.000 0.507 37 Q N -0.728 119.055 119.800 -0.028 0.000 2.416 37 Q HA 0.639 5.034 4.340 0.092 0.000 0.281 37 Q C -1.463 174.538 176.000 0.002 0.000 1.067 37 Q CA -1.186 54.615 55.803 -0.003 0.000 0.809 37 Q CB 1.811 30.555 28.738 0.010 0.000 1.418 37 Q HN 0.072 nan 8.270 nan 0.000 0.411 38 D N 0.535 120.932 120.400 -0.004 0.000 2.304 38 D HA 0.627 5.322 4.640 0.092 0.000 0.247 38 D C -0.775 175.504 176.300 -0.034 0.000 1.089 38 D CA 0.392 54.361 54.000 -0.050 0.000 0.910 38 D CB 1.709 42.473 40.800 -0.060 0.000 1.199 38 D HN 0.700 nan 8.370 nan 0.000 0.426 39 A N 1.537 124.282 122.820 -0.125 0.000 2.581 39 A HA 0.607 4.982 4.320 0.092 0.000 0.290 39 A C -2.102 175.343 177.584 -0.232 0.000 1.119 39 A CA -0.879 51.126 52.037 -0.054 0.000 0.670 39 A CB 0.995 19.999 19.000 0.007 0.000 1.280 39 A HN 0.493 nan 8.150 nan 0.000 0.425 40 W N -0.223 121.034 121.300 -0.072 0.000 2.600 40 W HA 0.632 5.358 4.660 0.110 0.000 0.325 40 W C -0.714 175.751 176.519 -0.090 0.000 1.034 40 W CA -0.267 57.034 57.345 -0.073 0.000 1.226 40 W CB 1.928 31.340 29.460 -0.080 0.000 1.379 40 W HN 0.567 nan 8.180 nan 0.000 0.466 41 L N 4.423 125.703 121.223 0.096 0.000 2.282 41 L HA 0.701 5.096 4.340 0.092 0.000 0.288 41 L C -0.860 176.042 176.870 0.053 0.000 1.033 41 L CA -0.692 54.160 54.840 0.020 0.000 0.807 41 L CB 1.218 43.259 42.059 -0.029 0.000 1.209 41 L HN 0.199 nan 8.230 nan 0.000 0.423 42 V N 4.540 124.456 119.914 0.004 0.000 2.328 42 V HA 0.327 4.502 4.120 0.092 0.000 0.278 42 V C 0.890 176.957 176.094 -0.046 0.000 1.021 42 V CA 0.233 62.530 62.300 -0.005 0.000 0.838 42 V CB 0.890 32.696 31.823 -0.028 0.000 0.999 42 V HN 0.947 nan 8.190 nan 0.000 0.447 43 T N 0.516 115.059 114.554 -0.019 0.000 3.001 43 T HA 0.231 4.636 4.350 0.092 0.000 0.251 43 T C 0.891 175.596 174.700 0.008 0.000 1.040 43 T CA 0.409 62.483 62.100 -0.045 0.000 0.985 43 T CB 0.472 69.344 68.868 0.008 0.000 1.011 43 T HN 0.695 nan 8.240 nan 0.000 0.509 44 G N 0.004 108.820 108.800 0.026 0.000 2.420 44 G HA2 0.418 4.433 3.960 0.092 0.000 0.284 44 G HA3 0.418 4.433 3.960 0.092 0.000 0.284 44 G C 0.078 175.015 174.900 0.063 0.000 1.177 44 G CA -0.676 44.461 45.100 0.061 0.000 0.841 44 G HN 0.208 nan 8.290 nan 0.000 0.527 45 Y N 1.220 121.537 120.300 0.027 0.000 2.114 45 Y HA -0.177 4.427 4.550 0.090 0.000 0.284 45 Y C 2.302 178.213 175.900 0.018 0.000 1.143 45 Y CA 2.422 60.545 58.100 0.038 0.000 1.135 45 Y CB 0.151 38.633 38.460 0.037 0.000 0.980 45 Y HN 0.504 nan 8.280 nan 0.000 0.499 46 D N 0.106 120.563 120.400 0.096 0.000 2.123 46 D HA -0.166 4.529 4.640 0.092 0.000 0.196 46 D C 1.945 178.193 176.300 -0.086 0.000 0.992 46 D CA 1.773 55.779 54.000 0.011 0.000 0.833 46 D CB -0.239 40.605 40.800 0.073 0.000 0.954 46 D HN 0.451 nan 8.370 nan 0.000 0.455 47 E N 0.646 120.812 120.200 -0.057 0.000 2.077 47 E HA -0.052 4.353 4.350 0.092 0.000 0.193 47 E C 2.031 178.571 176.600 -0.101 0.000 0.989 47 E CA 1.166 57.528 56.400 -0.063 0.000 0.800 47 E CB -0.376 29.306 29.700 -0.031 0.000 0.746 47 E HN 0.248 nan 8.360 nan 0.000 0.452 48 A N 0.981 123.718 122.820 -0.139 0.000 1.898 48 A HA -0.222 4.153 4.320 0.092 0.000 0.216 48 A C 2.095 179.569 177.584 -0.183 0.000 1.181 48 A CA 1.790 53.736 52.037 -0.151 0.000 0.620 48 A CB -0.434 18.472 19.000 -0.157 0.000 0.819 48 A HN 0.160 nan 8.150 nan 0.000 0.442 49 K N -0.276 119.943 120.400 -0.302 0.000 2.057 49 K HA -0.067 4.308 4.320 0.092 0.000 0.207 49 K C 2.138 178.665 176.600 -0.122 0.000 1.049 49 K CA 1.216 57.353 56.287 -0.250 0.000 0.931 49 K CB -0.331 31.947 32.500 -0.370 0.000 0.714 49 K HN 0.344 nan 8.250 nan 0.000 0.440 50 A N 1.097 123.851 122.820 -0.110 0.000 1.902 50 A HA -0.095 4.280 4.320 0.092 0.000 0.217 50 A C 2.338 179.885 177.584 -0.061 0.000 1.181 50 A CA 1.838 53.834 52.037 -0.069 0.000 0.623 50 A CB -0.838 18.125 19.000 -0.062 0.000 0.818 50 A HN 0.491 nan 8.150 nan 0.000 0.443 51 A N -0.134 122.642 122.820 -0.072 0.000 1.877 51 A HA -0.075 4.300 4.320 0.092 0.000 0.216 51 A C 2.116 179.676 177.584 -0.039 0.000 1.186 51 A CA 1.564 53.563 52.037 -0.065 0.000 0.620 51 A CB -0.676 18.279 19.000 -0.074 0.000 0.822 51 A HN 0.478 nan 8.150 nan 0.000 0.443 52 L N -0.226 120.978 121.223 -0.032 0.000 2.275 52 L HA -0.099 4.296 4.340 0.092 0.000 0.215 52 L C 2.273 179.160 176.870 0.029 0.000 1.119 52 L CA 1.161 56.005 54.840 0.008 0.000 0.790 52 L CB -0.198 41.872 42.059 0.017 0.000 0.919 52 L HN 0.303 nan 8.230 nan 0.000 0.443 53 S N -1.970 113.733 115.700 0.004 0.000 2.503 53 S HA -0.012 4.512 4.470 0.092 0.000 0.217 53 S C 0.637 175.239 174.600 0.004 0.000 0.999 53 S CA -0.006 58.200 58.200 0.009 0.000 0.914 53 S CB -0.041 63.156 63.200 -0.004 0.000 0.782 53 S HN 0.279 nan 8.310 nan 0.000 0.520 54 D N 1.746 122.143 120.400 -0.006 0.000 2.380 54 D HA 0.191 4.886 4.640 0.092 0.000 0.230 54 D C 0.694 176.999 176.300 0.007 0.000 1.154 54 D CA -0.162 53.832 54.000 -0.011 0.000 0.859 54 D CB 0.599 41.378 40.800 -0.036 0.000 1.045 54 D HN 0.162 nan 8.370 nan 0.000 0.495 55 L N 3.459 124.694 121.223 0.021 0.000 2.622 55 L HA 0.015 4.410 4.340 0.092 0.000 0.233 55 L C 2.182 179.083 176.870 0.052 0.000 1.156 55 L CA 0.301 55.168 54.840 0.045 0.000 0.866 55 L CB -0.039 42.047 42.059 0.046 0.000 0.980 55 L HN 0.212 nan 8.230 nan 0.000 0.448 56 R N 0.008 120.520 120.500 0.021 0.000 2.235 56 R HA 0.050 4.444 4.340 0.092 0.000 0.213 56 R C 0.423 176.731 176.300 0.013 0.000 1.059 56 R CA 0.448 56.557 56.100 0.014 0.000 0.997 56 R CB 0.030 30.312 30.300 -0.030 0.000 0.884 56 R HN 0.288 nan 8.270 nan 0.000 0.462 57 L N 1.733 122.963 121.223 0.011 0.000 2.288 57 L HA 0.158 4.553 4.340 0.092 0.000 0.283 57 L C 0.267 177.193 176.870 0.094 0.000 1.072 57 L CA -0.376 54.471 54.840 0.012 0.000 0.862 57 L CB 1.322 43.362 42.059 -0.031 0.000 1.245 57 L HN 0.005 nan 8.230 nan 0.000 0.432 58 S N 1.311 117.121 115.700 0.183 0.000 2.585 58 S HA 0.179 4.704 4.470 0.092 0.000 0.273 58 S C 1.023 175.796 174.600 0.288 0.000 1.339 58 S CA -0.411 57.948 58.200 0.264 0.000 1.028 58 S CB 1.207 64.637 63.200 0.385 0.000 0.906 58 S HN 0.597 nan 8.310 nan 0.000 0.528 59 S N 1.499 117.350 115.700 0.252 0.000 2.559 59 S HA 0.185 4.710 4.470 0.092 0.000 0.226 59 S C -0.369 174.405 174.600 0.291 0.000 1.000 59 S CA -0.395 57.945 58.200 0.233 0.000 0.948 59 S CB 0.087 63.239 63.200 -0.081 0.000 0.870 59 S HN 0.777 nan 8.310 nan 0.000 0.497 60 D N 2.898 123.450 120.400 0.253 0.000 2.396 60 D HA 0.229 4.924 4.640 0.092 0.000 0.225 60 D C -1.692 174.561 176.300 -0.078 0.000 1.121 60 D CA -2.088 51.964 54.000 0.087 0.000 0.853 60 D CB 1.604 42.461 40.800 0.095 0.000 1.043 60 D HN 0.060 nan 8.370 nan 0.000 0.500 61 P HA -0.010 nan 4.420 nan 0.000 0.241 61 P C 0.525 177.584 177.300 -0.401 0.000 1.191 61 P CA 0.385 62.984 63.100 -0.836 0.000 0.771 61 P CB 0.507 31.416 31.700 -1.319 0.000 0.929 62 K N 0.024 120.269 120.400 -0.259 0.000 2.361 62 K HA 0.076 4.451 4.320 0.092 0.000 0.196 62 K C 0.873 177.377 176.600 -0.160 0.000 1.039 62 K CA 0.236 56.409 56.287 -0.191 0.000 1.001 62 K CB 0.078 32.487 32.500 -0.152 0.000 0.795 62 K HN 0.191 nan 8.250 nan 0.000 0.495 63 K N 2.090 122.405 120.400 -0.141 0.000 2.382 63 K HA 0.063 4.438 4.320 0.092 0.000 0.275 63 K C -0.286 176.129 176.600 -0.307 0.000 1.009 63 K CA 0.516 56.676 56.287 -0.210 0.000 0.970 63 K CB 0.584 32.988 32.500 -0.160 0.000 0.934 63 K HN -0.042 nan 8.250 nan 0.000 0.479 64 K N 2.557 122.711 120.400 -0.411 0.000 2.164 64 K HA 0.341 4.716 4.320 0.092 0.000 0.258 64 K C -1.146 175.136 176.600 -0.529 0.000 0.951 64 K CA -0.690 55.404 56.287 -0.321 0.000 0.844 64 K CB 1.121 33.513 32.500 -0.179 0.000 1.099 64 K HN 0.355 nan 8.250 nan 0.000 0.435 65 Y N 0.744 121.013 120.300 -0.052 0.000 2.442 65 Y HA 0.271 4.879 4.550 0.096 0.000 0.344 65 Y C -2.279 173.562 175.900 -0.098 0.000 0.976 65 Y CA -2.810 55.271 58.100 -0.032 0.000 1.040 65 Y CB 1.254 39.685 38.460 -0.047 0.000 1.228 65 Y HN 0.447 nan 8.280 nan 0.000 0.451 66 P HA 0.091 nan 4.420 nan 0.000 0.260 66 P C 0.746 178.041 177.300 -0.009 0.000 1.185 66 P CA 1.548 64.671 63.100 0.039 0.000 0.763 66 P CB 0.328 32.073 31.700 0.075 0.000 0.776 67 G N 1.632 110.423 108.800 -0.015 0.000 2.168 67 G HA2 -0.217 3.798 3.960 0.092 0.000 0.263 67 G HA3 -0.217 3.798 3.960 0.092 0.000 0.263 67 G C 0.121 174.984 174.900 -0.062 0.000 0.977 67 G CA 0.016 45.102 45.100 -0.024 0.000 0.659 67 G HN 0.531 nan 8.290 nan 0.000 0.533 68 V N -0.148 119.705 119.914 -0.101 0.000 2.581 68 V HA 0.605 4.780 4.120 0.092 0.000 0.303 68 V C 0.109 176.183 176.094 -0.033 0.000 1.041 68 V CA -0.715 61.513 62.300 -0.120 0.000 0.907 68 V CB 1.973 33.613 31.823 -0.304 0.000 0.994 68 V HN 0.299 nan 8.190 nan 0.000 0.442 69 E N 2.345 122.545 120.200 -0.000 0.000 2.183 69 E HA 0.373 4.778 4.350 0.092 0.000 0.250 69 E C -1.092 175.528 176.600 0.034 0.000 0.901 69 E CA -0.415 55.991 56.400 0.010 0.000 0.741 69 E CB 1.854 31.563 29.700 0.014 0.000 1.182 69 E HN 0.508 nan 8.360 nan 0.000 0.425 70 V N 3.798 123.705 119.914 -0.012 0.000 2.485 70 V HA 0.026 4.201 4.120 0.092 0.000 0.287 70 V C 0.192 176.325 176.094 0.066 0.000 1.022 70 V CA 0.509 62.782 62.300 -0.045 0.000 1.067 70 V CB 0.413 32.080 31.823 -0.262 0.000 0.967 70 V HN 0.639 nan 8.190 nan 0.000 0.479 71 E N 4.627 124.945 120.200 0.197 0.000 2.316 71 E HA 0.378 4.783 4.350 0.092 0.000 0.254 71 E C -1.389 175.427 176.600 0.360 0.000 0.902 71 E CA -0.568 55.962 56.400 0.217 0.000 0.801 71 E CB 1.463 31.233 29.700 0.117 0.000 1.270 71 E HN 0.465 nan 8.360 nan 0.000 0.414 72 F N 2.732 122.718 119.950 0.059 0.000 2.410 72 F HA 0.246 4.835 4.527 0.103 0.000 0.348 72 F C -1.347 174.394 175.800 -0.099 0.000 1.106 72 F CA -2.469 55.539 58.000 0.013 0.000 1.163 72 F CB 0.725 39.735 39.000 0.016 0.000 1.129 72 F HN 0.361 nan 8.300 nan 0.000 0.516 73 P HA -0.231 nan 4.420 nan 0.000 0.216 73 P C 1.321 178.510 177.300 -0.185 0.000 1.150 73 P CA 2.112 65.163 63.100 -0.081 0.000 0.843 73 P CB 0.159 31.896 31.700 0.062 0.000 0.787 74 A N -2.013 120.645 122.820 -0.271 0.000 2.125 74 A HA -0.160 4.215 4.320 0.092 0.000 0.219 74 A C 1.229 178.299 177.584 -0.856 0.000 1.156 74 A CA 1.118 52.849 52.037 -0.510 0.000 0.671 74 A CB -1.549 17.094 19.000 -0.596 0.000 0.794 74 A HN 0.303 nan 8.150 nan 0.000 0.459 75 Y N -1.155 118.872 120.300 -0.455 0.000 2.708 75 Y HA 0.346 4.954 4.550 0.096 0.000 0.287 75 Y C 0.394 175.960 175.900 -0.556 0.000 1.145 75 Y CA -1.104 56.449 58.100 -0.912 0.000 1.249 75 Y CB 0.112 38.237 38.460 -0.559 0.000 1.152 75 Y HN 0.232 nan 8.280 nan 0.000 0.532 76 L N 1.058 122.118 121.223 -0.271 0.000 2.584 76 L HA 0.252 4.647 4.340 0.092 0.000 0.272 76 L C 1.174 178.081 176.870 0.061 0.000 1.195 76 L CA 1.346 56.127 54.840 -0.098 0.000 0.920 76 L CB 0.073 42.051 42.059 -0.135 0.000 1.173 76 L HN 0.538 nan 8.230 nan 0.000 0.489 77 G N 3.046 111.909 108.800 0.105 0.000 2.205 77 G HA2 -0.302 3.713 3.960 0.092 0.000 0.261 77 G HA3 -0.302 3.713 3.960 0.092 0.000 0.261 77 G C 0.179 175.237 174.900 0.264 0.000 0.980 77 G CA 0.114 45.310 45.100 0.160 0.000 0.632 77 G HN 0.493 nan 8.290 nan 0.000 0.533 78 F N 2.405 122.333 119.950 -0.037 0.000 2.467 78 F HA 0.489 5.073 4.527 0.096 0.000 0.362 78 F C -1.222 174.547 175.800 -0.052 0.000 1.090 78 F CA -2.591 55.371 58.000 -0.063 0.000 1.202 78 F CB 0.561 39.507 39.000 -0.090 0.000 1.113 78 F HN -0.101 nan 8.300 nan 0.000 0.541 79 P HA 0.068 nan 4.420 nan 0.000 0.272 79 P C 0.933 178.256 177.300 0.038 0.000 1.230 79 P CA -0.288 62.833 63.100 0.034 0.000 0.788 79 P CB 0.685 32.384 31.700 -0.002 0.000 0.949 80 E N 1.529 121.733 120.200 0.007 0.000 2.070 80 E HA -0.307 4.098 4.350 0.092 0.000 0.197 80 E C 1.246 177.824 176.600 -0.037 0.000 1.004 80 E CA 1.871 58.256 56.400 -0.026 0.000 0.805 80 E CB -0.173 29.502 29.700 -0.042 0.000 0.744 80 E HN 0.547 nan 8.360 nan 0.000 0.451 81 D N 0.102 120.490 120.400 -0.020 0.000 2.144 81 D HA -0.153 4.541 4.640 0.092 0.000 0.199 81 D C 2.070 178.417 176.300 0.079 0.000 0.984 81 D CA 1.195 55.172 54.000 -0.037 0.000 0.834 81 D CB -0.535 40.270 40.800 0.008 0.000 0.955 81 D HN 0.244 nan 8.370 nan 0.000 0.465 82 V N 0.995 121.000 119.914 0.151 0.000 2.358 82 V HA -0.201 3.974 4.120 0.092 0.000 0.246 82 V C 2.880 179.135 176.094 0.268 0.000 1.047 82 V CA 1.728 64.172 62.300 0.240 0.000 1.035 82 V CB -0.786 31.021 31.823 -0.027 0.000 0.658 82 V HN 0.218 nan 8.190 nan 0.000 0.452 83 R N 0.609 121.181 120.500 0.120 0.000 2.091 83 R HA -0.210 4.185 4.340 0.092 0.000 0.238 83 R C 2.104 178.345 176.300 -0.098 0.000 1.136 83 R CA 2.352 58.411 56.100 -0.067 0.000 0.959 83 R CB -0.467 29.693 30.300 -0.234 0.000 0.856 83 R HN 0.661 nan 8.270 nan 0.000 0.437 84 N N -0.917 117.728 118.700 -0.091 0.000 2.166 84 N HA -0.196 4.599 4.740 0.092 0.000 0.186 84 N C 1.495 176.965 175.510 -0.067 0.000 1.019 84 N CA 1.267 54.232 53.050 -0.142 0.000 0.856 84 N CB -0.162 38.189 38.487 -0.227 0.000 0.993 84 N HN 0.234 nan 8.380 nan 0.000 0.426 85 Y N -0.208 120.120 120.300 0.047 0.000 2.274 85 Y HA -0.099 4.505 4.550 0.091 0.000 0.290 85 Y C 1.613 177.542 175.900 0.049 0.000 1.145 85 Y CA 1.038 59.164 58.100 0.042 0.000 1.203 85 Y CB -0.291 38.204 38.460 0.057 0.000 0.984 85 Y HN 0.069 nan 8.280 nan 0.000 0.533 86 F N -1.682 118.351 119.950 0.138 0.000 2.512 86 F HA 0.176 4.758 4.527 0.092 0.000 0.296 86 F C 1.712 177.545 175.800 0.056 0.000 1.110 86 F CA 0.548 58.630 58.000 0.138 0.000 1.446 86 F CB 0.196 39.344 39.000 0.246 0.000 1.092 86 F HN -0.094 nan 8.300 nan 0.000 0.554 87 A N -0.630 122.247 122.820 0.095 0.000 2.749 87 A HA 0.367 4.742 4.320 0.092 0.000 0.299 87 A C 0.190 177.776 177.584 0.002 0.000 1.105 87 A CA -0.078 51.968 52.037 0.015 0.000 0.987 87 A CB -0.615 18.273 19.000 -0.186 0.000 1.180 87 A HN 0.028 nan 8.150 nan 0.000 0.528 88 T N 1.953 116.523 114.554 0.027 0.000 3.438 88 T HA 0.274 4.679 4.350 0.092 0.000 0.244 88 T C -0.153 174.576 174.700 0.049 0.000 1.269 88 T CA -0.604 61.506 62.100 0.017 0.000 1.371 88 T CB -0.663 68.194 68.868 -0.018 0.000 1.002 88 T HN 0.777 nan 8.240 nan 0.000 0.637 89 N N -0.230 118.521 118.700 0.086 0.000 2.902 89 N HA 0.363 5.158 4.740 0.092 0.000 0.268 89 N C 0.540 176.154 175.510 0.174 0.000 1.450 89 N CA -0.877 52.238 53.050 0.109 0.000 0.819 89 N CB 0.861 39.410 38.487 0.103 0.000 1.540 89 N HN -0.195 nan 8.380 nan 0.000 0.545 90 M N 0.930 120.650 119.600 0.200 0.000 2.088 90 M HA -0.065 4.470 4.480 0.092 0.000 0.256 90 M C 2.208 178.802 176.300 0.489 0.000 1.071 90 M CA 2.598 58.104 55.300 0.342 0.000 1.097 90 M CB -1.100 31.670 32.600 0.284 0.000 1.315 90 M HN 0.872 nan 8.290 nan 0.000 0.406 91 G N -1.575 107.424 108.800 0.332 0.000 2.559 91 G HA2 -0.099 3.916 3.960 0.092 0.000 0.216 91 G HA3 -0.099 3.916 3.960 0.092 0.000 0.216 91 G C 1.001 175.964 174.900 0.105 0.000 1.126 91 G CA 1.330 46.552 45.100 0.203 0.000 0.778 91 G HN 0.581 nan 8.290 nan 0.000 0.543 92 T N -2.501 112.159 114.554 0.177 0.000 3.252 92 T HA 0.535 4.940 4.350 0.092 0.000 0.286 92 T C 0.240 175.026 174.700 0.144 0.000 1.013 92 T CA -0.384 61.800 62.100 0.139 0.000 0.914 92 T CB 0.801 69.740 68.868 0.120 0.000 1.131 92 T HN -0.004 nan 8.240 nan 0.000 0.529 93 S N 1.292 117.135 115.700 0.238 0.000 2.568 93 S HA 0.690 5.215 4.470 0.092 0.000 0.293 93 S C -1.277 173.504 174.600 0.302 0.000 1.089 93 S CA -0.868 57.479 58.200 0.246 0.000 0.945 93 S CB 1.792 65.146 63.200 0.257 0.000 1.077 93 S HN 0.305 nan 8.310 nan 0.000 0.485 94 D N 1.329 121.865 120.400 0.226 0.000 2.350 94 D HA 0.510 5.205 4.640 0.092 0.000 0.238 94 D C -2.671 173.740 176.300 0.186 0.000 0.989 94 D CA -1.727 52.391 54.000 0.197 0.000 0.921 94 D CB 1.034 41.934 40.800 0.167 0.000 1.297 94 D HN 0.107 nan 8.370 nan 0.000 0.490 95 P HA 0.105 nan 4.420 nan 0.000 0.269 95 P C -1.560 175.799 177.300 0.098 0.000 1.215 95 P CA -0.707 62.475 63.100 0.136 0.000 0.780 95 P CB 0.264 32.025 31.700 0.102 0.000 0.898 96 P HA -0.046 nan 4.420 nan 0.000 0.240 96 P C 0.959 178.299 177.300 0.067 0.000 1.190 96 P CA 0.971 64.111 63.100 0.066 0.000 0.781 96 P CB -0.045 31.680 31.700 0.042 0.000 0.931 97 T N -0.107 114.494 114.554 0.079 0.000 2.684 97 T HA -0.209 4.196 4.350 0.092 0.000 0.267 97 T C 1.768 176.518 174.700 0.084 0.000 1.036 97 T CA 1.986 64.128 62.100 0.071 0.000 1.148 97 T CB -1.026 67.888 68.868 0.076 0.000 0.863 97 T HN 0.335 nan 8.240 nan 0.000 0.436 98 H N 1.213 120.316 119.070 0.055 0.000 2.319 98 H HA -0.121 4.491 4.556 0.093 0.000 0.297 98 H C 2.158 177.501 175.328 0.024 0.000 1.097 98 H CA 2.312 58.394 56.048 0.056 0.000 1.285 98 H CB -0.694 29.095 29.762 0.045 0.000 1.368 98 H HN 0.263 nan 8.280 nan 0.000 0.495 99 T N 0.571 115.083 114.554 -0.071 0.000 2.665 99 T HA -0.243 4.162 4.350 0.092 0.000 0.268 99 T C 2.066 176.691 174.700 -0.124 0.000 1.035 99 T CA 1.724 63.755 62.100 -0.116 0.000 1.151 99 T CB -0.338 68.533 68.868 0.005 0.000 0.862 99 T HN 0.394 nan 8.240 nan 0.000 0.438 100 R N 0.761 121.223 120.500 -0.063 0.000 2.081 100 R HA -0.005 4.390 4.340 0.092 0.000 0.235 100 R C 2.446 178.712 176.300 -0.056 0.000 1.131 100 R CA 1.147 57.221 56.100 -0.043 0.000 0.960 100 R CB -0.448 29.843 30.300 -0.015 0.000 0.856 100 R HN 0.375 nan 8.270 nan 0.000 0.436 101 L N 0.099 121.281 121.223 -0.068 0.000 2.017 101 L HA -0.143 4.252 4.340 0.092 0.000 0.208 101 L C 2.920 179.747 176.870 -0.073 0.000 1.073 101 L CA 1.615 56.425 54.840 -0.050 0.000 0.745 101 L CB -0.511 41.537 42.059 -0.018 0.000 0.894 101 L HN 0.274 nan 8.230 nan 0.000 0.432 102 R N 0.723 121.113 120.500 -0.184 0.000 2.092 102 R HA -0.198 4.197 4.340 0.092 0.000 0.231 102 R C 2.366 178.624 176.300 -0.070 0.000 1.119 102 R CA 1.515 57.524 56.100 -0.153 0.000 0.970 102 R CB -0.038 30.061 30.300 -0.335 0.000 0.864 102 R HN 0.170 nan 8.270 nan 0.000 0.440 103 K N 0.303 120.656 120.400 -0.078 0.000 2.097 103 K HA -0.101 4.274 4.320 0.092 0.000 0.206 103 K C 2.035 178.628 176.600 -0.011 0.000 1.049 103 K CA 1.238 57.503 56.287 -0.037 0.000 0.933 103 K CB -0.019 32.460 32.500 -0.036 0.000 0.717 103 K HN 0.193 nan 8.250 nan 0.000 0.442 104 L N 0.180 121.396 121.223 -0.010 0.000 2.027 104 L HA -0.160 4.235 4.340 0.092 0.000 0.206 104 L C 2.266 179.152 176.870 0.027 0.000 1.074 104 L CA 0.787 55.631 54.840 0.006 0.000 0.745 104 L CB -0.280 41.780 42.059 0.002 0.000 0.898 104 L HN 0.024 nan 8.230 nan 0.000 0.433 105 V N -1.142 118.795 119.914 0.038 0.000 2.515 105 V HA -0.218 3.957 4.120 0.092 0.000 0.250 105 V C 2.458 178.625 176.094 0.123 0.000 1.058 105 V CA 1.747 64.097 62.300 0.083 0.000 1.064 105 V CB -0.209 31.677 31.823 0.105 0.000 0.675 105 V HN 0.362 nan 8.190 nan 0.000 0.461 106 S N -0.579 115.168 115.700 0.078 0.000 2.447 106 S HA -0.196 4.329 4.470 0.092 0.000 0.233 106 S C 1.914 176.547 174.600 0.054 0.000 1.006 106 S CA 0.981 59.218 58.200 0.061 0.000 0.957 106 S CB -0.234 62.976 63.200 0.017 0.000 0.773 106 S HN 0.672 nan 8.310 nan 0.000 0.507 107 Q N 0.167 119.997 119.800 0.049 0.000 2.224 107 Q HA -0.050 4.345 4.340 0.092 0.000 0.203 107 Q C 1.560 177.595 176.000 0.058 0.000 0.970 107 Q CA 0.823 56.650 55.803 0.040 0.000 0.865 107 Q CB 0.069 28.823 28.738 0.028 0.000 0.922 107 Q HN 0.441 nan 8.270 nan 0.000 0.445 108 E N -0.758 119.495 120.200 0.089 0.000 2.364 108 E HA 0.022 4.427 4.350 0.092 0.000 0.203 108 E C -0.035 176.681 176.600 0.192 0.000 0.888 108 E CA -0.008 56.455 56.400 0.105 0.000 0.989 108 E CB 0.307 30.052 29.700 0.075 0.000 0.985 108 E HN 0.096 nan 8.360 nan 0.000 0.499 109 F N 4.242 124.202 119.950 0.017 0.000 2.626 109 F HA 0.175 4.756 4.527 0.091 0.000 0.353 109 F C 0.155 175.968 175.800 0.022 0.000 1.230 109 F CA -0.704 57.310 58.000 0.023 0.000 1.298 109 F CB -0.846 38.171 39.000 0.028 0.000 1.670 109 F HN -0.253 nan 8.300 nan 0.000 0.633 110 T N -0.856 113.789 114.554 0.153 0.000 2.936 110 T HA 0.390 4.795 4.350 0.092 0.000 0.282 110 T C 1.250 175.941 174.700 -0.016 0.000 1.003 110 T CA -0.633 61.474 62.100 0.012 0.000 1.005 110 T CB 1.563 70.453 68.868 0.037 0.000 1.097 110 T HN 0.010 nan 8.240 nan 0.000 0.532 111 V N 0.946 120.834 119.914 -0.043 0.000 2.407 111 V HA -0.099 4.076 4.120 0.092 0.000 0.248 111 V C 2.999 179.101 176.094 0.013 0.000 1.055 111 V CA 1.936 64.218 62.300 -0.030 0.000 1.049 111 V CB -0.982 30.821 31.823 -0.032 0.000 0.662 111 V HN 0.913 nan 8.190 nan 0.000 0.455 112 R N 0.302 120.815 120.500 0.021 0.000 2.083 112 R HA -0.211 4.184 4.340 0.092 0.000 0.237 112 R C 2.518 178.850 176.300 0.053 0.000 1.137 112 R CA 2.103 58.223 56.100 0.033 0.000 0.951 112 R CB -0.306 30.012 30.300 0.031 0.000 0.851 112 R HN 0.419 nan 8.270 nan 0.000 0.434 113 R N 0.121 120.666 120.500 0.075 0.000 2.081 113 R HA -0.090 4.305 4.340 0.092 0.000 0.235 113 R C 2.176 178.545 176.300 0.115 0.000 1.131 113 R CA 1.564 57.725 56.100 0.101 0.000 0.960 113 R CB -0.143 30.244 30.300 0.145 0.000 0.856 113 R HN 0.141 nan 8.270 nan 0.000 0.436 114 V N 1.382 121.372 119.914 0.127 0.000 2.295 114 V HA -0.205 3.970 4.120 0.092 0.000 0.246 114 V C 2.237 178.383 176.094 0.086 0.000 1.049 114 V CA 1.799 64.176 62.300 0.128 0.000 1.024 114 V CB -0.420 31.463 31.823 0.100 0.000 0.648 114 V HN 0.347 nan 8.190 nan 0.000 0.447 115 E N 0.210 120.447 120.200 0.062 0.000 2.153 115 E HA -0.146 4.259 4.350 0.092 0.000 0.194 115 E C 2.300 178.931 176.600 0.052 0.000 0.988 115 E CA 1.342 57.773 56.400 0.052 0.000 0.811 115 E CB -0.427 29.296 29.700 0.039 0.000 0.746 115 E HN 0.579 nan 8.360 nan 0.000 0.466 116 A N 0.508 123.361 122.820 0.055 0.000 2.015 116 A HA -0.093 4.282 4.320 0.092 0.000 0.219 116 A C 2.107 179.722 177.584 0.053 0.000 1.163 116 A CA 1.000 53.066 52.037 0.049 0.000 0.646 116 A CB -0.343 18.686 19.000 0.049 0.000 0.806 116 A HN 0.162 nan 8.150 nan 0.000 0.448 117 M N -1.586 118.052 119.600 0.063 0.000 2.541 117 M HA 0.033 4.568 4.480 0.092 0.000 0.252 117 M C 2.059 178.397 176.300 0.062 0.000 1.125 117 M CA 0.437 55.775 55.300 0.063 0.000 1.091 117 M CB -0.197 32.449 32.600 0.076 0.000 1.420 117 M HN 0.517 nan 8.290 nan 0.000 0.486 118 R N 1.522 122.059 120.500 0.061 0.000 2.113 118 R HA -0.178 4.217 4.340 0.092 0.000 0.244 118 R C -0.975 175.358 176.300 0.056 0.000 1.142 118 R CA 1.980 58.116 56.100 0.060 0.000 0.953 118 R CB -1.190 29.143 30.300 0.055 0.000 0.860 118 R HN 0.171 nan 8.270 nan 0.000 0.438 119 P HA -0.128 nan 4.420 nan 0.000 0.218 119 P C 0.722 178.050 177.300 0.048 0.000 1.149 119 P CA 1.135 64.263 63.100 0.046 0.000 0.817 119 P CB -0.001 31.722 31.700 0.039 0.000 0.785 120 R N -0.563 119.966 120.500 0.048 0.000 2.073 120 R HA -0.003 4.391 4.340 0.092 0.000 0.229 120 R C 2.142 178.473 176.300 0.052 0.000 1.120 120 R CA 0.946 57.074 56.100 0.047 0.000 0.967 120 R CB -1.670 28.657 30.300 0.045 0.000 0.862 120 R HN 0.160 nan 8.270 nan 0.000 0.436 121 V N 1.551 121.500 119.914 0.058 0.000 2.343 121 V HA -0.209 3.966 4.120 0.092 0.000 0.247 121 V C 2.189 178.327 176.094 0.072 0.000 1.051 121 V CA 1.719 64.056 62.300 0.062 0.000 1.036 121 V CB -0.418 31.446 31.823 0.068 0.000 0.654 121 V HN 0.355 nan 8.190 nan 0.000 0.451 122 E N -0.286 119.958 120.200 0.073 0.000 2.072 122 E HA -0.282 4.123 4.350 0.092 0.000 0.191 122 E C 2.277 178.924 176.600 0.078 0.000 0.985 122 E CA 1.375 57.823 56.400 0.080 0.000 0.801 122 E CB -0.094 29.647 29.700 0.068 0.000 0.750 122 E HN 0.662 nan 8.360 nan 0.000 0.452 123 Q N 0.812 120.650 119.800 0.064 0.000 2.046 123 Q HA -0.155 4.240 4.340 0.092 0.000 0.200 123 Q C 2.179 178.220 176.000 0.068 0.000 0.975 123 Q CA 1.148 56.986 55.803 0.058 0.000 0.836 123 Q CB -0.000 28.765 28.738 0.046 0.000 0.896 123 Q HN 0.256 nan 8.270 nan 0.000 0.428 124 I N 0.199 120.809 120.570 0.067 0.000 2.226 124 I HA -0.282 3.943 4.170 0.092 0.000 0.245 124 I C 2.228 178.411 176.117 0.111 0.000 1.100 124 I CA 1.425 62.767 61.300 0.069 0.000 1.374 124 I CB -0.399 37.629 38.000 0.046 0.000 1.057 124 I HN 0.259 nan 8.210 nan 0.000 0.413 125 T N 0.747 115.383 114.554 0.136 0.000 2.708 125 T HA -0.182 4.223 4.350 0.092 0.000 0.266 125 T C 2.064 176.920 174.700 0.260 0.000 1.037 125 T CA 1.555 63.812 62.100 0.263 0.000 1.146 125 T CB -0.327 68.695 68.868 0.256 0.000 0.865 125 T HN 0.490 nan 8.240 nan 0.000 0.435 126 A N 1.620 124.530 122.820 0.150 0.000 1.902 126 A HA -0.145 4.230 4.320 0.092 0.000 0.217 126 A C 2.190 179.827 177.584 0.089 0.000 1.181 126 A CA 1.686 53.781 52.037 0.097 0.000 0.623 126 A CB -0.546 18.491 19.000 0.062 0.000 0.818 126 A HN 0.599 nan 8.150 nan 0.000 0.443 127 E N -0.132 120.123 120.200 0.091 0.000 2.110 127 E HA -0.136 4.269 4.350 0.092 0.000 0.193 127 E C 1.951 178.610 176.600 0.099 0.000 0.988 127 E CA 1.094 57.540 56.400 0.077 0.000 0.804 127 E CB -0.309 29.428 29.700 0.062 0.000 0.745 127 E HN 0.619 nan 8.360 nan 0.000 0.458 128 L N 0.655 121.969 121.223 0.153 0.000 2.056 128 L HA -0.182 4.213 4.340 0.092 0.000 0.207 128 L C 2.439 179.412 176.870 0.171 0.000 1.078 128 L CA 0.886 55.843 54.840 0.196 0.000 0.749 128 L CB -0.303 41.958 42.059 0.337 0.000 0.901 128 L HN 0.171 nan 8.230 nan 0.000 0.433 129 L N -0.660 120.651 121.223 0.147 0.000 2.141 129 L HA -0.190 4.205 4.340 0.092 0.000 0.209 129 L C 2.069 178.993 176.870 0.091 0.000 1.094 129 L CA 0.769 55.651 54.840 0.071 0.000 0.763 129 L CB -0.581 41.473 42.059 -0.008 0.000 0.908 129 L HN 0.271 nan 8.230 nan 0.000 0.437 130 D N -0.007 120.432 120.400 0.064 0.000 2.218 130 D HA -0.150 4.545 4.640 0.092 0.000 0.204 130 D C 1.968 178.302 176.300 0.056 0.000 0.976 130 D CA 0.953 54.980 54.000 0.045 0.000 0.853 130 D CB 0.033 40.852 40.800 0.033 0.000 0.939 130 D HN 0.299 nan 8.370 nan 0.000 0.481 131 E N 0.210 120.447 120.200 0.062 0.000 2.478 131 E HA -0.030 4.375 4.350 0.092 0.000 0.194 131 E C 2.122 178.747 176.600 0.042 0.000 1.045 131 E CA 0.097 56.526 56.400 0.049 0.000 0.868 131 E CB 0.334 30.062 29.700 0.046 0.000 0.885 131 E HN 0.320 nan 8.360 nan 0.000 0.505 132 V N -2.766 117.180 119.914 0.053 0.000 3.541 132 V HA 0.370 4.545 4.120 0.092 0.000 0.267 132 V C 1.047 177.147 176.094 0.010 0.000 1.213 132 V CA 0.573 62.879 62.300 0.008 0.000 1.149 132 V CB -0.540 31.250 31.823 -0.055 0.000 0.822 132 V HN 0.180 nan 8.190 nan 0.000 0.462 133 G N 1.735 110.578 108.800 0.071 0.000 2.582 133 G HA2 -0.181 3.834 3.960 0.092 0.000 0.222 133 G HA3 -0.181 3.834 3.960 0.092 0.000 0.222 133 G C 0.038 175.040 174.900 0.171 0.000 1.311 133 G CA 0.267 45.411 45.100 0.074 0.000 0.915 133 G HN 0.777 nan 8.290 nan 0.000 0.528 134 D N -1.156 119.325 120.400 0.136 0.000 2.500 134 D HA 0.321 5.016 4.640 0.092 0.000 0.218 134 D C 0.971 177.358 176.300 0.145 0.000 1.140 134 D CA 1.339 55.472 54.000 0.222 0.000 0.830 134 D CB 0.409 41.280 40.800 0.118 0.000 1.055 134 D HN 1.486 nan 8.370 nan 0.000 0.512 135 S N -1.280 114.444 115.700 0.039 0.000 2.625 135 S HA 0.663 5.188 4.470 0.092 0.000 0.271 135 S C 0.224 174.792 174.600 -0.052 0.000 1.161 135 S CA -0.165 58.030 58.200 -0.009 0.000 0.820 135 S CB 2.078 65.283 63.200 0.008 0.000 1.137 135 S HN 0.800 nan 8.310 nan 0.000 0.470 136 G N -0.594 108.170 108.800 -0.060 0.000 2.685 136 G HA2 0.108 4.123 3.960 0.092 0.000 0.387 136 G HA3 0.108 4.123 3.960 0.092 0.000 0.387 136 G C -1.017 173.823 174.900 -0.100 0.000 1.324 136 G CA -0.461 44.600 45.100 -0.065 0.000 0.878 136 G HN 1.614 nan 8.290 nan 0.000 0.527 137 V N 0.378 120.242 119.914 -0.083 0.000 2.481 137 V HA 0.737 4.912 4.120 0.092 0.000 0.286 137 V C 0.898 176.931 176.094 -0.100 0.000 1.042 137 V CA 0.259 62.502 62.300 -0.096 0.000 0.928 137 V CB 1.029 32.815 31.823 -0.062 0.000 0.986 137 V HN 1.878 nan 8.190 nan 0.000 0.462 138 V N 0.669 120.503 119.914 -0.133 0.000 3.049 138 V HA 0.642 4.817 4.120 0.092 0.000 0.309 138 V C -0.971 175.037 176.094 -0.143 0.000 1.148 138 V CA -0.983 61.244 62.300 -0.122 0.000 0.990 138 V CB 2.189 33.926 31.823 -0.144 0.000 1.039 138 V HN 0.738 nan 8.190 nan 0.000 0.430 139 D N 1.919 122.246 120.400 -0.123 0.000 2.365 139 D HA 0.266 4.961 4.640 0.092 0.000 0.237 139 D C 0.634 176.865 176.300 -0.115 0.000 1.190 139 D CA -0.265 53.619 54.000 -0.194 0.000 0.867 139 D CB 1.276 41.993 40.800 -0.139 0.000 1.050 139 D HN 0.602 nan 8.370 nan 0.000 0.491 140 I N 4.270 124.770 120.570 -0.118 0.000 2.916 140 I HA -0.162 4.063 4.170 0.092 0.000 0.267 140 I C 1.559 177.723 176.117 0.079 0.000 1.263 140 I CA 0.812 62.099 61.300 -0.021 0.000 1.471 140 I CB 0.218 38.193 38.000 -0.042 0.000 1.089 140 I HN 0.385 nan 8.210 nan 0.000 0.468 141 V N -0.014 119.911 119.914 0.019 0.000 2.273 141 V HA -0.213 3.962 4.120 0.092 0.000 0.242 141 V C 2.172 178.318 176.094 0.087 0.000 1.035 141 V CA 1.963 64.304 62.300 0.068 0.000 1.013 141 V CB -0.733 31.110 31.823 0.033 0.000 0.652 141 V HN 0.398 nan 8.190 nan 0.000 0.452 142 D N -0.061 120.357 120.400 0.029 0.000 2.182 142 D HA -0.183 4.512 4.640 0.092 0.000 0.201 142 D C 2.173 178.500 176.300 0.046 0.000 0.986 142 D CA 1.134 55.137 54.000 0.006 0.000 0.847 142 D CB 0.040 40.831 40.800 -0.014 0.000 0.942 142 D HN 0.124 nan 8.370 nan 0.000 0.467 143 R N -1.420 119.120 120.500 0.067 0.000 2.280 143 R HA 0.167 4.562 4.340 0.092 0.000 0.195 143 R C 0.951 177.388 176.300 0.228 0.000 0.935 143 R CA 0.215 56.375 56.100 0.099 0.000 1.033 143 R CB -0.052 30.276 30.300 0.047 0.000 0.964 143 R HN 0.369 nan 8.270 nan 0.000 0.489 144 F N -1.318 118.648 119.950 0.027 0.000 1.806 144 F HA 0.230 4.811 4.527 0.091 0.000 0.245 144 F C 1.690 177.534 175.800 0.075 0.000 1.158 144 F CA 0.524 58.550 58.000 0.044 0.000 1.289 144 F CB -0.414 38.600 39.000 0.024 0.000 1.718 144 F HN -0.131 nan 8.300 nan 0.000 0.480 145 A N 0.174 123.030 122.820 0.061 0.000 1.978 145 A HA -0.235 4.140 4.320 0.092 0.000 0.220 145 A C 2.074 179.664 177.584 0.010 0.000 1.170 145 A CA 2.219 54.234 52.037 -0.036 0.000 0.636 145 A CB -1.311 17.752 19.000 0.104 0.000 0.810 145 A HN 0.725 nan 8.150 nan 0.000 0.448 146 H N -0.007 119.063 119.070 -0.001 0.000 2.344 146 H HA 0.010 4.621 4.556 0.091 0.000 0.307 146 H C -0.701 174.621 175.328 -0.010 0.000 1.057 146 H CA 1.560 57.632 56.048 0.040 0.000 1.373 146 H CB -0.477 29.312 29.762 0.045 0.000 1.421 146 H HN 0.336 nan 8.280 nan 0.000 0.532 147 P HA -0.150 nan 4.420 nan 0.000 0.217 147 P C 1.980 179.232 177.300 -0.080 0.000 1.150 147 P CA 0.773 63.876 63.100 0.005 0.000 0.832 147 P CB -0.074 31.653 31.700 0.046 0.000 0.787 148 L N 1.282 122.423 121.223 -0.137 0.000 1.970 148 L HA -0.022 4.373 4.340 0.092 0.000 0.212 148 L C -0.735 176.083 176.870 -0.086 0.000 1.071 148 L CA 2.764 57.513 54.840 -0.153 0.000 0.751 148 L CB -2.402 39.454 42.059 -0.339 0.000 0.889 148 L HN -0.032 nan 8.230 nan 0.000 0.432 149 P HA -0.147 nan 4.420 nan 0.000 0.217 149 P C 2.187 179.507 177.300 0.033 0.000 1.150 149 P CA 1.597 64.719 63.100 0.037 0.000 0.832 149 P CB -0.077 31.690 31.700 0.111 0.000 0.787 150 I N -0.706 119.785 120.570 -0.133 0.000 2.315 150 I HA -0.223 4.002 4.170 0.092 0.000 0.248 150 I C 2.231 178.270 176.117 -0.129 0.000 1.117 150 I CA 1.457 62.555 61.300 -0.338 0.000 1.404 150 I CB -0.007 37.584 38.000 -0.681 0.000 1.071 150 I HN -0.152 nan 8.210 nan 0.000 0.419 151 K N 0.072 120.423 120.400 -0.082 0.000 2.103 151 K HA -0.121 4.254 4.320 0.092 0.000 0.204 151 K C 1.928 178.535 176.600 0.011 0.000 1.052 151 K CA 1.348 57.621 56.287 -0.024 0.000 0.945 151 K CB 0.124 32.614 32.500 -0.018 0.000 0.722 151 K HN 0.186 nan 8.250 nan 0.000 0.443 152 V N 1.339 121.262 119.914 0.016 0.000 2.295 152 V HA -0.242 3.933 4.120 0.092 0.000 0.246 152 V C 2.232 178.355 176.094 0.049 0.000 1.049 152 V CA 1.558 63.882 62.300 0.040 0.000 1.024 152 V CB -0.377 31.478 31.823 0.053 0.000 0.648 152 V HN 0.364 nan 8.190 nan 0.000 0.447 153 I N -0.467 120.140 120.570 0.061 0.000 2.315 153 I HA -0.191 4.034 4.170 0.092 0.000 0.248 153 I C 2.331 178.472 176.117 0.039 0.000 1.117 153 I CA 1.332 62.668 61.300 0.061 0.000 1.404 153 I CB -0.484 37.591 38.000 0.125 0.000 1.071 153 I HN 0.312 nan 8.210 nan 0.000 0.419 154 C N 0.357 119.691 119.300 0.057 0.000 2.429 154 C HA -0.134 4.381 4.460 0.092 0.000 0.277 154 C C 2.601 177.626 174.990 0.058 0.000 1.262 154 C CA 0.943 60.010 59.018 0.082 0.000 1.733 154 C CB -1.109 26.709 27.740 0.130 0.000 2.010 154 C HN 0.515 nan 8.230 nan 0.000 0.483 155 E N 0.174 120.402 120.200 0.047 0.000 2.106 155 E HA -0.198 4.207 4.350 0.092 0.000 0.192 155 E C 1.985 178.599 176.600 0.024 0.000 0.984 155 E CA 0.841 57.264 56.400 0.038 0.000 0.806 155 E CB -0.258 29.465 29.700 0.038 0.000 0.750 155 E HN 0.481 nan 8.360 nan 0.000 0.458 156 L N 0.641 121.873 121.223 0.015 0.000 2.083 156 L HA -0.130 4.265 4.340 0.092 0.000 0.209 156 L C 1.767 178.615 176.870 -0.036 0.000 1.083 156 L CA 1.605 56.438 54.840 -0.011 0.000 0.752 156 L CB -0.020 42.018 42.059 -0.034 0.000 0.899 156 L HN 0.078 nan 8.230 nan 0.000 0.433 157 L N -0.626 120.579 121.223 -0.031 0.000 2.628 157 L HA 0.326 4.721 4.340 0.092 0.000 0.229 157 L C 1.156 178.014 176.870 -0.020 0.000 1.137 157 L CA 0.330 55.145 54.840 -0.041 0.000 0.909 157 L CB -0.642 41.387 42.059 -0.050 0.000 1.137 157 L HN 0.452 nan 8.230 nan 0.000 0.470 158 G N 1.092 109.894 108.800 0.003 0.000 2.272 158 G HA2 -0.235 3.780 3.960 0.092 0.000 0.280 158 G HA3 -0.235 3.780 3.960 0.092 0.000 0.280 158 G C -0.054 174.866 174.900 0.033 0.000 1.067 158 G CA 0.020 45.128 45.100 0.014 0.000 0.902 158 G HN 0.135 nan 8.290 nan 0.000 0.500 159 V N 1.373 121.329 119.914 0.071 0.000 2.348 159 V HA 0.269 4.444 4.120 0.092 0.000 0.270 159 V C 0.526 176.735 176.094 0.192 0.000 1.037 159 V CA -1.158 61.227 62.300 0.142 0.000 0.872 159 V CB 1.241 33.192 31.823 0.214 0.000 1.002 159 V HN 0.361 nan 8.190 nan 0.000 0.464 160 D N 3.812 124.364 120.400 0.253 0.000 2.400 160 D HA 0.027 4.722 4.640 0.092 0.000 0.238 160 D C 1.047 177.443 176.300 0.159 0.000 1.157 160 D CA -0.057 54.064 54.000 0.201 0.000 0.889 160 D CB 1.311 42.244 40.800 0.222 0.000 1.199 160 D HN 0.574 nan 8.370 nan 0.000 0.436 161 E N 1.170 121.403 120.200 0.056 0.000 2.070 161 E HA -0.257 4.148 4.350 0.092 0.000 0.197 161 E C 1.806 178.382 176.600 -0.040 0.000 1.004 161 E CA 1.548 57.957 56.400 0.015 0.000 0.805 161 E CB -0.257 29.435 29.700 -0.014 0.000 0.744 161 E HN 0.559 nan 8.360 nan 0.000 0.451 162 K N -0.150 120.148 120.400 -0.169 0.000 2.442 162 K HA -0.172 4.203 4.320 0.092 0.000 0.200 162 K C -0.052 176.326 176.600 -0.370 0.000 1.045 162 K CA 1.160 57.241 56.287 -0.343 0.000 0.937 162 K CB -0.195 31.972 32.500 -0.556 0.000 0.757 162 K HN 0.211 nan 8.250 nan 0.000 0.474 163 Y N 0.712 121.096 120.300 0.140 0.000 2.553 163 Y HA 0.384 4.989 4.550 0.091 0.000 0.369 163 Y C 0.714 176.831 175.900 0.362 0.000 0.964 163 Y CA -0.931 57.347 58.100 0.298 0.000 1.156 163 Y CB 0.754 39.393 38.460 0.298 0.000 1.218 163 Y HN 0.001 nan 8.280 nan 0.000 0.630 164 R N -0.684 119.945 120.500 0.215 0.000 2.871 164 R HA 0.171 4.566 4.340 0.092 0.000 0.176 164 R C 1.450 177.514 176.300 -0.394 0.000 0.830 164 R CA 0.329 56.421 56.100 -0.012 0.000 1.160 164 R CB 0.216 30.514 30.300 -0.004 0.000 1.614 164 R HN 0.394 nan 8.270 nan 0.000 0.596 165 G N 1.300 109.950 108.800 -0.250 0.000 3.284 165 G HA2 0.056 4.071 3.960 0.092 0.000 0.251 165 G HA3 0.056 4.071 3.960 0.092 0.000 0.251 165 G C 0.188 174.869 174.900 -0.365 0.000 0.913 165 G CA 0.443 45.359 45.100 -0.307 0.000 1.947 165 G HN 0.173 nan 8.290 nan 0.000 0.635 166 E N -0.265 119.590 120.200 -0.574 0.000 2.895 166 E HA 0.028 4.433 4.350 0.092 0.000 0.254 166 E C 1.539 177.428 176.600 -1.186 0.000 1.139 166 E CA -0.212 55.755 56.400 -0.722 0.000 1.832 166 E CB -0.617 28.783 29.700 -0.499 0.000 2.683 166 E HN 0.221 nan 8.360 nan 0.000 1.040 167 F N 0.254 119.618 119.950 -0.978 0.000 2.451 167 F HA 0.294 4.875 4.527 0.091 0.000 0.299 167 F C 1.657 177.261 175.800 -0.327 0.000 1.101 167 F CA 1.179 58.719 58.000 -0.767 0.000 1.436 167 F CB -1.022 37.608 39.000 -0.616 0.000 1.074 167 F HN 0.105 nan 8.300 nan 0.000 0.553 168 G N 0.924 109.322 108.800 -0.670 0.000 2.442 168 G HA2 -0.307 3.708 3.960 0.092 0.000 0.219 168 G HA3 -0.307 3.708 3.960 0.092 0.000 0.219 168 G C 1.829 176.719 174.900 -0.015 0.000 1.141 168 G CA 0.829 45.824 45.100 -0.175 0.000 0.763 168 G HN 0.465 nan 8.290 nan 0.000 0.554 169 R N -0.938 119.411 120.500 -0.251 0.000 2.092 169 R HA -0.069 4.326 4.340 0.092 0.000 0.231 169 R C 2.320 178.651 176.300 0.051 0.000 1.119 169 R CA 1.431 57.438 56.100 -0.155 0.000 0.970 169 R CB -0.262 29.869 30.300 -0.283 0.000 0.864 169 R HN 0.466 nan 8.270 nan 0.000 0.440 170 W N 0.115 121.476 121.300 0.100 0.000 2.379 170 W HA -0.015 4.699 4.660 0.090 0.000 0.307 170 W C 2.501 179.125 176.519 0.175 0.000 1.200 170 W CA 0.842 58.260 57.345 0.121 0.000 1.297 170 W CB -1.475 28.058 29.460 0.121 0.000 1.140 170 W HN 0.180 nan 8.180 nan 0.000 0.507 171 S N 0.021 116.003 115.700 0.470 0.000 2.374 171 S HA -0.223 4.302 4.470 0.092 0.000 0.227 171 S C 2.251 177.025 174.600 0.290 0.000 1.037 171 S CA 2.118 60.565 58.200 0.412 0.000 1.024 171 S CB -0.603 62.914 63.200 0.529 0.000 0.861 171 S HN 0.161 nan 8.310 nan 0.000 0.456 172 S N 0.551 116.401 115.700 0.251 0.000 2.356 172 S HA -0.169 4.356 4.470 0.092 0.000 0.223 172 S C 1.871 176.558 174.600 0.146 0.000 1.032 172 S CA 1.931 60.234 58.200 0.172 0.000 1.005 172 S CB -0.677 62.596 63.200 0.123 0.000 0.867 172 S HN 0.684 nan 8.310 nan 0.000 0.449 173 E N 0.875 121.174 120.200 0.166 0.000 2.153 173 E HA -0.044 4.361 4.350 0.092 0.000 0.194 173 E C 1.733 178.422 176.600 0.148 0.000 0.988 173 E CA 1.326 57.811 56.400 0.143 0.000 0.811 173 E CB -0.399 29.399 29.700 0.164 0.000 0.746 173 E HN 0.697 nan 8.360 nan 0.000 0.466 174 I N 0.107 120.794 120.570 0.196 0.000 2.546 174 I HA -0.184 4.041 4.170 0.092 0.000 0.255 174 I C 1.878 178.082 176.117 0.146 0.000 1.163 174 I CA 0.500 61.928 61.300 0.213 0.000 1.457 174 I CB -0.129 38.057 38.000 0.310 0.000 1.092 174 I HN 0.164 nan 8.210 nan 0.000 0.434 175 L N 0.204 121.501 121.223 0.124 0.000 2.275 175 L HA -0.059 4.336 4.340 0.092 0.000 0.215 175 L C 0.740 177.642 176.870 0.052 0.000 1.119 175 L CA 0.501 55.389 54.840 0.080 0.000 0.790 175 L CB -0.396 41.707 42.059 0.073 0.000 0.919 175 L HN 0.000 nan 8.230 nan 0.000 0.443 176 V N 0.529 120.473 119.914 0.050 0.000 2.472 176 V HA 0.212 4.387 4.120 0.092 0.000 0.290 176 V C 0.190 176.295 176.094 0.019 0.000 1.037 176 V CA -0.197 62.117 62.300 0.023 0.000 0.908 176 V CB 1.775 33.602 31.823 0.007 0.000 0.985 176 V HN 0.140 nan 8.190 nan 0.000 0.454 177 M N 4.276 123.881 119.600 0.009 0.000 2.480 177 M HA 0.347 4.882 4.480 0.092 0.000 0.320 177 M C -0.904 175.361 176.300 -0.057 0.000 1.141 177 M CA -0.256 55.025 55.300 -0.030 0.000 1.102 177 M CB 0.639 33.215 32.600 -0.040 0.000 1.249 177 M HN 0.556 nan 8.290 nan 0.000 0.446 178 D N 2.932 123.305 120.400 -0.044 0.000 2.349 178 D HA 0.337 5.032 4.640 0.092 0.000 0.232 178 D C -2.018 174.251 176.300 -0.052 0.000 1.071 178 D CA -2.096 51.876 54.000 -0.046 0.000 0.832 178 D CB 2.120 42.903 40.800 -0.028 0.000 1.086 178 D HN 0.104 nan 8.370 nan 0.000 0.504 179 P HA -0.129 nan 4.420 nan 0.000 0.218 179 P C 0.879 178.158 177.300 -0.036 0.000 1.146 179 P CA 0.900 63.961 63.100 -0.065 0.000 0.813 179 P CB 0.415 32.069 31.700 -0.075 0.000 0.778 180 E N -0.521 119.663 120.200 -0.028 0.000 2.150 180 E HA -0.088 4.317 4.350 0.092 0.000 0.193 180 E C 1.200 177.794 176.600 -0.009 0.000 0.985 180 E CA 0.961 57.351 56.400 -0.016 0.000 0.814 180 E CB -0.247 29.445 29.700 -0.014 0.000 0.752 180 E HN 0.398 nan 8.360 nan 0.000 0.466 181 R N 0.137 120.633 120.500 -0.007 0.000 2.696 181 R HA 0.363 4.758 4.340 0.092 0.000 0.355 181 R C 1.480 177.788 176.300 0.013 0.000 1.138 181 R CA 0.221 56.324 56.100 0.005 0.000 1.059 181 R CB 0.525 30.832 30.300 0.011 0.000 1.380 181 R HN 0.004 nan 8.270 nan 0.000 0.578 182 A N 1.407 124.230 122.820 0.006 0.000 1.908 182 A HA -0.239 4.136 4.320 0.092 0.000 0.218 182 A C 2.031 179.634 177.584 0.031 0.000 1.181 182 A CA 1.539 53.587 52.037 0.019 0.000 0.627 182 A CB -0.163 18.839 19.000 0.003 0.000 0.818 182 A HN 0.452 nan 8.150 nan 0.000 0.445 183 E N -0.685 119.524 120.200 0.015 0.000 2.072 183 E HA -0.252 4.153 4.350 0.092 0.000 0.191 183 E C 2.116 178.717 176.600 0.002 0.000 0.985 183 E CA 1.392 57.796 56.400 0.007 0.000 0.801 183 E CB -0.081 29.619 29.700 0.000 0.000 0.750 183 E HN 0.686 nan 8.360 nan 0.000 0.452 184 Q N 0.103 119.910 119.800 0.012 0.000 2.167 184 Q HA -0.097 4.298 4.340 0.092 0.000 0.202 184 Q C 2.051 178.065 176.000 0.022 0.000 0.970 184 Q CA 1.225 57.038 55.803 0.016 0.000 0.855 184 Q CB -0.144 28.611 28.738 0.030 0.000 0.911 184 Q HN 0.132 nan 8.270 nan 0.000 0.438 185 R N -0.124 120.403 120.500 0.045 0.000 2.075 185 R HA -0.083 4.312 4.340 0.092 0.000 0.232 185 R C 2.150 178.460 176.300 0.018 0.000 1.126 185 R CA 1.441 57.593 56.100 0.087 0.000 0.963 185 R CB -0.515 29.870 30.300 0.141 0.000 0.858 185 R HN 0.389 nan 8.270 nan 0.000 0.435 186 G N -0.070 108.726 108.800 -0.006 0.000 2.422 186 G HA2 -0.259 3.756 3.960 0.092 0.000 0.218 186 G HA3 -0.259 3.756 3.960 0.092 0.000 0.218 186 G C 1.194 175.949 174.900 -0.241 0.000 1.140 186 G CA 0.380 45.383 45.100 -0.161 0.000 0.775 186 G HN 0.388 nan 8.290 nan 0.000 0.545 187 Q N 0.025 119.741 119.800 -0.141 0.000 2.123 187 Q HA 0.136 4.531 4.340 0.092 0.000 0.199 187 Q C 2.965 178.833 176.000 -0.220 0.000 0.966 187 Q CA 1.037 56.748 55.803 -0.154 0.000 0.845 187 Q CB -0.171 28.515 28.738 -0.088 0.000 0.907 187 Q HN 0.467 nan 8.270 nan 0.000 0.439 188 A N 0.996 123.721 122.820 -0.158 0.000 1.930 188 A HA -0.091 4.284 4.320 0.092 0.000 0.217 188 A C 2.270 179.724 177.584 -0.216 0.000 1.175 188 A CA 1.458 53.403 52.037 -0.154 0.000 0.627 188 A CB -0.726 18.330 19.000 0.093 0.000 0.815 188 A HN 0.385 nan 8.150 nan 0.000 0.443 189 A N -0.098 122.549 122.820 -0.288 0.000 1.902 189 A HA -0.178 4.197 4.320 0.092 0.000 0.217 189 A C 2.222 179.664 177.584 -0.236 0.000 1.181 189 A CA 1.846 53.648 52.037 -0.391 0.000 0.623 189 A CB -0.471 17.655 19.000 -1.457 0.000 0.818 189 A HN 0.554 nan 8.150 nan 0.000 0.443 190 R N -0.419 119.893 120.500 -0.313 0.000 2.120 190 R HA -0.117 4.278 4.340 0.092 0.000 0.234 190 R C 1.858 177.969 176.300 -0.316 0.000 1.123 190 R CA 1.463 57.411 56.100 -0.253 0.000 0.975 190 R CB -0.145 30.023 30.300 -0.219 0.000 0.866 190 R HN 0.495 nan 8.270 nan 0.000 0.446 191 E N -0.011 119.888 120.200 -0.502 0.000 2.106 191 E HA -0.133 4.272 4.350 0.092 0.000 0.192 191 E C 2.031 178.250 176.600 -0.634 0.000 0.984 191 E CA 1.224 57.109 56.400 -0.858 0.000 0.806 191 E CB -0.081 28.490 29.700 -1.882 0.000 0.750 191 E HN 0.213 nan 8.360 nan 0.000 0.458 192 V N 1.160 120.886 119.914 -0.313 0.000 2.343 192 V HA -0.218 3.957 4.120 0.092 0.000 0.247 192 V C 2.586 178.669 176.094 -0.017 0.000 1.051 192 V CA 1.250 63.570 62.300 0.033 0.000 1.036 192 V CB -0.496 31.445 31.823 0.196 0.000 0.654 192 V HN 0.056 nan 8.190 nan 0.000 0.451 193 V N 0.631 120.477 119.914 -0.113 0.000 2.287 193 V HA -0.336 3.839 4.120 0.092 0.000 0.248 193 V C 2.087 178.018 176.094 -0.273 0.000 1.053 193 V CA 2.662 64.801 62.300 -0.268 0.000 1.027 193 V CB -1.046 30.541 31.823 -0.394 0.000 0.646 193 V HN 0.646 nan 8.190 nan 0.000 0.447 194 N N -0.723 117.845 118.700 -0.220 0.000 2.166 194 N HA -0.203 4.592 4.740 0.092 0.000 0.186 194 N C 1.821 177.285 175.510 -0.076 0.000 1.019 194 N CA 1.431 54.382 53.050 -0.166 0.000 0.856 194 N CB -0.237 38.161 38.487 -0.149 0.000 0.993 194 N HN 0.525 nan 8.380 nan 0.000 0.426 195 F N 1.742 121.616 119.950 -0.126 0.000 2.146 195 F HA -0.086 4.496 4.527 0.092 0.000 0.298 195 F C 1.969 177.702 175.800 -0.111 0.000 1.096 195 F CA 1.026 59.011 58.000 -0.026 0.000 1.275 195 F CB -0.005 39.103 39.000 0.181 0.000 1.008 195 F HN -0.051 nan 8.300 nan 0.000 0.480 196 I N 0.383 120.962 120.570 0.014 0.000 2.315 196 I HA -0.253 3.972 4.170 0.092 0.000 0.248 196 I C 2.419 178.414 176.117 -0.203 0.000 1.117 196 I CA 1.210 62.444 61.300 -0.111 0.000 1.404 196 I CB -1.321 36.625 38.000 -0.090 0.000 1.071 196 I HN 0.261 nan 8.210 nan 0.000 0.419 197 L N 0.301 121.400 121.223 -0.208 0.000 2.042 197 L HA -0.246 4.149 4.340 0.092 0.000 0.210 197 L C 2.198 178.947 176.870 -0.201 0.000 1.076 197 L CA 1.398 56.125 54.840 -0.188 0.000 0.749 197 L CB -0.627 41.316 42.059 -0.194 0.000 0.893 197 L HN 0.229 nan 8.230 nan 0.000 0.432 198 D N -0.156 120.087 120.400 -0.261 0.000 2.144 198 D HA -0.148 4.547 4.640 0.092 0.000 0.200 198 D C 2.081 178.153 176.300 -0.381 0.000 0.978 198 D CA 0.923 54.742 54.000 -0.302 0.000 0.833 198 D CB -0.071 40.523 40.800 -0.344 0.000 0.961 198 D HN 0.165 nan 8.370 nan 0.000 0.470 199 L N 0.787 121.719 121.223 -0.486 0.000 2.017 199 L HA -0.135 4.260 4.340 0.092 0.000 0.208 199 L C 2.180 178.895 176.870 -0.258 0.000 1.073 199 L CA 1.375 55.944 54.840 -0.452 0.000 0.745 199 L CB -0.487 41.286 42.059 -0.477 0.000 0.894 199 L HN -0.156 nan 8.230 nan 0.000 0.432 200 V N -0.122 119.671 119.914 -0.201 0.000 2.407 200 V HA -0.250 3.925 4.120 0.092 0.000 0.248 200 V C 2.651 178.677 176.094 -0.114 0.000 1.055 200 V CA 1.750 63.973 62.300 -0.129 0.000 1.049 200 V CB -0.663 31.101 31.823 -0.098 0.000 0.662 200 V HN 0.577 nan 8.190 nan 0.000 0.455 201 E N 0.757 120.879 120.200 -0.129 0.000 2.051 201 E HA -0.218 4.187 4.350 0.092 0.000 0.192 201 E C 2.337 178.878 176.600 -0.098 0.000 0.991 201 E CA 1.602 57.940 56.400 -0.102 0.000 0.799 201 E CB -0.243 29.392 29.700 -0.108 0.000 0.748 201 E HN 0.484 nan 8.360 nan 0.000 0.449 202 R N -0.450 119.970 120.500 -0.134 0.000 2.081 202 R HA -0.055 4.340 4.340 0.092 0.000 0.235 202 R C 2.463 178.717 176.300 -0.077 0.000 1.131 202 R CA 1.371 57.406 56.100 -0.109 0.000 0.960 202 R CB -0.245 29.962 30.300 -0.154 0.000 0.856 202 R HN 0.009 nan 8.270 nan 0.000 0.436 203 R N 0.933 121.381 120.500 -0.086 0.000 2.115 203 R HA -0.005 4.390 4.340 0.092 0.000 0.230 203 R C 2.097 178.370 176.300 -0.045 0.000 1.111 203 R CA 1.330 57.394 56.100 -0.060 0.000 0.976 203 R CB -0.090 30.170 30.300 -0.065 0.000 0.870 203 R HN 0.119 nan 8.270 nan 0.000 0.445 204 R N -1.174 119.296 120.500 -0.049 0.000 2.092 204 R HA -0.050 4.345 4.340 0.092 0.000 0.231 204 R C 1.900 178.183 176.300 -0.029 0.000 1.119 204 R CA 1.806 57.884 56.100 -0.036 0.000 0.970 204 R CB -0.200 30.077 30.300 -0.038 0.000 0.864 204 R HN 0.411 nan 8.270 nan 0.000 0.440 205 T N -2.230 112.305 114.554 -0.032 0.000 3.054 205 T HA 0.052 4.457 4.350 0.092 0.000 0.259 205 T C 0.695 175.385 174.700 -0.017 0.000 1.092 205 T CA 0.427 62.513 62.100 -0.023 0.000 1.121 205 T CB 0.270 69.123 68.868 -0.025 0.000 0.912 205 T HN 0.116 nan 8.240 nan 0.000 0.489 206 E N 2.688 122.877 120.200 -0.019 0.000 3.108 206 E HA 0.281 4.686 4.350 0.092 0.000 0.228 206 E C -2.798 173.795 176.600 -0.011 0.000 1.176 206 E CA -2.134 54.260 56.400 -0.011 0.000 0.881 206 E CB 1.527 31.224 29.700 -0.005 0.000 1.354 206 E HN 0.410 nan 8.360 nan 0.000 0.400 207 P HA 0.070 nan 4.420 nan 0.000 0.269 207 P C 0.042 177.340 177.300 -0.004 0.000 1.209 207 P CA 0.174 63.268 63.100 -0.009 0.000 0.776 207 P CB 1.547 33.242 31.700 -0.008 0.000 0.876 208 G N 0.799 109.597 108.800 -0.003 0.000 3.135 208 G HA2 0.293 4.308 3.960 0.092 0.000 0.278 208 G HA3 0.293 4.308 3.960 0.092 0.000 0.278 208 G C -0.451 174.451 174.900 0.004 0.000 1.302 208 G CA -0.423 44.678 45.100 0.002 0.000 0.880 208 G HN 0.370 nan 8.290 nan 0.000 0.574 209 D N 0.690 121.095 120.400 0.008 0.000 2.368 209 D HA 0.093 4.788 4.640 0.092 0.000 0.218 209 D C 0.203 176.510 176.300 0.012 0.000 1.112 209 D CA 0.006 54.013 54.000 0.011 0.000 0.834 209 D CB 0.456 41.264 40.800 0.015 0.000 0.953 209 D HN 0.530 nan 8.370 nan 0.000 0.505 210 D N 0.285 120.688 120.400 0.006 0.000 2.398 210 D HA -0.033 4.662 4.640 0.092 0.000 0.247 210 D C 1.434 177.729 176.300 -0.008 0.000 1.227 210 D CA -0.671 53.329 54.000 0.001 0.000 0.980 210 D CB 1.994 42.791 40.800 -0.005 0.000 1.106 210 D HN -0.136 nan 8.370 nan 0.000 0.493 211 L N 0.260 121.469 121.223 -0.024 0.000 2.083 211 L HA -0.128 4.267 4.340 0.092 0.000 0.209 211 L C 2.172 179.014 176.870 -0.046 0.000 1.083 211 L CA 1.292 56.108 54.840 -0.041 0.000 0.752 211 L CB -0.996 40.998 42.059 -0.108 0.000 0.899 211 L HN 0.544 nan 8.230 nan 0.000 0.433 212 L N -1.130 120.062 121.223 -0.052 0.000 2.056 212 L HA -0.127 4.268 4.340 0.092 0.000 0.207 212 L C 2.463 179.313 176.870 -0.034 0.000 1.078 212 L CA 1.963 56.774 54.840 -0.050 0.000 0.749 212 L CB -0.914 41.111 42.059 -0.057 0.000 0.901 212 L HN 0.274 nan 8.230 nan 0.000 0.433 213 S N -0.096 115.588 115.700 -0.026 0.000 2.370 213 S HA -0.178 4.347 4.470 0.092 0.000 0.226 213 S C 2.081 176.675 174.600 -0.011 0.000 1.033 213 S CA 1.198 59.387 58.200 -0.018 0.000 1.011 213 S CB -0.616 62.577 63.200 -0.012 0.000 0.852 213 S HN 0.684 nan 8.310 nan 0.000 0.457 214 A N 1.251 124.068 122.820 -0.006 0.000 1.930 214 A HA 0.055 4.430 4.320 0.092 0.000 0.217 214 A C 2.062 179.647 177.584 0.002 0.000 1.175 214 A CA 0.991 53.029 52.037 0.003 0.000 0.627 214 A CB -0.631 18.377 19.000 0.012 0.000 0.815 214 A HN 0.461 nan 8.150 nan 0.000 0.443 215 L N -0.641 120.579 121.223 -0.005 0.000 2.201 215 L HA -0.109 4.286 4.340 0.092 0.000 0.212 215 L C 2.245 179.112 176.870 -0.007 0.000 1.105 215 L CA 0.832 55.670 54.840 -0.003 0.000 0.775 215 L CB -0.452 41.600 42.059 -0.012 0.000 0.913 215 L HN 0.364 nan 8.230 nan 0.000 0.440 216 I N -0.477 120.086 120.570 -0.012 0.000 2.614 216 I HA -0.229 3.996 4.170 0.092 0.000 0.258 216 I C 2.359 178.471 176.117 -0.008 0.000 1.189 216 I CA 1.187 62.480 61.300 -0.013 0.000 1.462 216 I CB -0.105 37.884 38.000 -0.018 0.000 1.092 216 I HN 0.218 nan 8.210 nan 0.000 0.442 217 R N -0.543 119.955 120.500 -0.004 0.000 2.282 217 R HA 0.181 4.576 4.340 0.092 0.000 0.195 217 R C 0.691 176.991 176.300 0.002 0.000 0.909 217 R CA -0.143 55.956 56.100 -0.002 0.000 1.039 217 R CB 0.461 30.761 30.300 -0.000 0.000 1.015 217 R HN 0.050 nan 8.270 nan 0.000 0.513 218 V N 2.897 122.813 119.914 0.004 0.000 2.694 218 V HA -0.090 4.085 4.120 0.092 0.000 0.306 218 V C -0.125 175.971 176.094 0.004 0.000 1.054 218 V CA 0.859 63.163 62.300 0.007 0.000 1.161 218 V CB 0.730 32.560 31.823 0.012 0.000 0.916 218 V HN 0.411 nan 8.190 nan 0.000 0.490 219 Q N 4.649 124.452 119.800 0.005 0.000 2.841 219 Q HA 0.645 5.040 4.340 0.092 0.000 0.309 219 Q C -2.126 173.876 176.000 0.002 0.000 0.868 219 Q CA -0.905 54.900 55.803 0.002 0.000 0.760 219 Q CB 2.240 30.979 28.738 0.001 0.000 1.454 219 Q HN 0.727 nan 8.270 nan 0.000 0.449 220 D N -0.293 120.108 120.400 0.001 0.000 2.734 220 D HA 0.057 4.752 4.640 0.092 0.000 0.224 220 D C -0.625 175.674 176.300 -0.001 0.000 1.222 220 D CA -0.373 53.627 54.000 0.000 0.000 0.761 220 D CB 0.795 41.595 40.800 0.000 0.000 1.569 220 D HN 0.578 nan 8.370 nan 0.000 0.477 221 D N 1.250 121.650 120.400 -0.000 0.000 2.191 221 D HA -0.208 4.487 4.640 0.092 0.000 0.190 221 D C 0.856 177.155 176.300 -0.001 0.000 1.007 221 D CA 1.886 55.885 54.000 -0.001 0.000 0.865 221 D CB 0.223 41.023 40.800 -0.000 0.000 0.929 221 D HN 0.466 nan 8.370 nan 0.000 0.447 222 D N 0.562 120.961 120.400 -0.001 0.000 2.154 222 D HA -0.064 4.631 4.640 0.092 0.000 0.211 222 D C 1.376 177.675 176.300 -0.002 0.000 0.977 222 D CA 0.698 54.698 54.000 -0.001 0.000 0.869 222 D CB -0.433 40.366 40.800 -0.001 0.000 1.022 222 D HN 0.161 nan 8.370 nan 0.000 0.461 223 D N 0.463 120.861 120.400 -0.003 0.000 2.363 223 D HA 0.102 4.797 4.640 0.092 0.000 0.226 223 D C 1.529 177.827 176.300 -0.004 0.000 1.020 223 D CA 0.739 54.736 54.000 -0.005 0.000 0.892 223 D CB 0.445 41.240 40.800 -0.009 0.000 0.900 223 D HN 0.238 nan 8.370 nan 0.000 0.531 224 G N 2.236 111.035 108.800 -0.002 0.000 2.629 224 G HA2 -0.343 3.672 3.960 0.092 0.000 0.313 224 G HA3 -0.343 3.672 3.960 0.092 0.000 0.313 224 G C 0.332 175.231 174.900 -0.002 0.000 1.217 224 G CA 0.951 46.050 45.100 -0.002 0.000 0.994 224 G HN 0.543 nan 8.290 nan 0.000 0.549 225 R N -1.559 118.940 120.500 -0.002 0.000 2.844 225 R HA 0.697 5.092 4.340 0.092 0.000 0.264 225 R C -0.956 175.343 176.300 -0.002 0.000 1.077 225 R CA -1.180 54.919 56.100 -0.002 0.000 0.953 225 R CB 0.592 30.891 30.300 -0.002 0.000 1.272 225 R HN 0.598 nan 8.270 nan 0.000 0.447 226 L N 2.486 123.708 121.223 -0.001 0.000 2.290 226 L HA 0.269 4.664 4.340 0.092 0.000 0.284 226 L C 0.682 177.550 176.870 -0.004 0.000 1.078 226 L CA -0.607 54.233 54.840 -0.001 0.000 0.815 226 L CB 1.408 43.468 42.059 0.000 0.000 1.162 226 L HN 0.832 nan 8.230 nan 0.000 0.435 227 S N 2.331 118.029 115.700 -0.004 0.000 2.608 227 S HA 0.273 4.798 4.470 0.092 0.000 0.261 227 S C 1.280 175.877 174.600 -0.006 0.000 1.314 227 S CA -0.124 58.072 58.200 -0.007 0.000 0.992 227 S CB 1.427 64.620 63.200 -0.011 0.000 0.935 227 S HN 0.686 nan 8.310 nan 0.000 0.564 228 A N 1.025 123.841 122.820 -0.007 0.000 1.883 228 A HA -0.134 4.241 4.320 0.092 0.000 0.217 228 A C 1.791 179.378 177.584 0.006 0.000 1.186 228 A CA 1.966 54.002 52.037 -0.002 0.000 0.624 228 A CB -1.257 17.741 19.000 -0.002 0.000 0.822 228 A HN 0.877 nan 8.150 nan 0.000 0.444 229 D N -0.482 119.915 120.400 -0.005 0.000 2.144 229 D HA -0.095 4.600 4.640 0.092 0.000 0.200 229 D C 1.972 178.274 176.300 0.003 0.000 0.978 229 D CA 1.434 55.428 54.000 -0.009 0.000 0.833 229 D CB -0.367 40.400 40.800 -0.055 0.000 0.961 229 D HN 0.674 nan 8.370 nan 0.000 0.470 230 E N 0.291 120.490 120.200 -0.001 0.000 2.072 230 E HA -0.101 4.304 4.350 0.092 0.000 0.191 230 E C 2.073 178.680 176.600 0.011 0.000 0.985 230 E CA 0.136 56.540 56.400 0.007 0.000 0.801 230 E CB -0.022 29.681 29.700 0.006 0.000 0.750 230 E HN 0.123 nan 8.360 nan 0.000 0.452 231 L N 1.302 122.527 121.223 0.005 0.000 2.017 231 L HA -0.171 4.224 4.340 0.092 0.000 0.208 231 L C 1.995 178.863 176.870 -0.004 0.000 1.073 231 L CA 1.995 56.834 54.840 -0.002 0.000 0.745 231 L CB -1.032 41.023 42.059 -0.008 0.000 0.894 231 L HN 0.183 nan 8.230 nan 0.000 0.432 232 T N -0.823 113.737 114.554 0.010 0.000 2.708 232 T HA -0.163 4.242 4.350 0.092 0.000 0.266 232 T C 2.091 176.799 174.700 0.013 0.000 1.037 232 T CA 1.703 63.812 62.100 0.016 0.000 1.146 232 T CB -0.187 68.727 68.868 0.076 0.000 0.865 232 T HN 0.383 nan 8.240 nan 0.000 0.435 233 S N 0.329 116.051 115.700 0.037 0.000 2.383 233 S HA 0.032 4.557 4.470 0.092 0.000 0.227 233 S C 2.025 176.623 174.600 -0.003 0.000 1.026 233 S CA 0.591 58.805 58.200 0.023 0.000 0.981 233 S CB -0.433 62.793 63.200 0.042 0.000 0.818 233 S HN 0.426 nan 8.310 nan 0.000 0.472 234 I N 1.437 122.012 120.570 0.007 0.000 2.252 234 I HA -0.127 4.098 4.170 0.092 0.000 0.245 234 I C 2.717 178.822 176.117 -0.020 0.000 1.102 234 I CA 1.025 62.331 61.300 0.010 0.000 1.385 234 I CB -0.447 37.563 38.000 0.017 0.000 1.064 234 I HN 0.343 nan 8.210 nan 0.000 0.414 235 A N 0.764 123.561 122.820 -0.038 0.000 1.902 235 A HA -0.220 4.155 4.320 0.092 0.000 0.217 235 A C 2.359 179.898 177.584 -0.074 0.000 1.181 235 A CA 1.516 53.517 52.037 -0.060 0.000 0.623 235 A CB -0.866 18.096 19.000 -0.063 0.000 0.818 235 A HN 0.446 nan 8.150 nan 0.000 0.443 236 L N -0.256 120.909 121.223 -0.096 0.000 1.989 236 L HA -0.160 4.235 4.340 0.092 0.000 0.211 236 L C 2.407 179.193 176.870 -0.139 0.000 1.071 236 L CA 1.813 56.554 54.840 -0.165 0.000 0.749 236 L CB -0.226 41.658 42.059 -0.293 0.000 0.890 236 L HN 0.218 nan 8.230 nan 0.000 0.431 237 V N 0.033 119.895 119.914 -0.087 0.000 2.427 237 V HA -0.283 3.892 4.120 0.092 0.000 0.248 237 V C 2.429 178.536 176.094 0.021 0.000 1.051 237 V CA 1.632 63.929 62.300 -0.005 0.000 1.048 237 V CB -0.392 31.468 31.823 0.061 0.000 0.666 237 V HN 0.410 nan 8.190 nan 0.000 0.456 238 L N -0.594 120.627 121.223 -0.003 0.000 2.083 238 L HA -0.172 4.223 4.340 0.092 0.000 0.209 238 L C 2.472 179.343 176.870 0.003 0.000 1.083 238 L CA 1.093 55.922 54.840 -0.018 0.000 0.752 238 L CB -0.477 41.525 42.059 -0.095 0.000 0.899 238 L HN 0.341 nan 8.230 nan 0.000 0.433 239 L N 0.085 121.302 121.223 -0.010 0.000 2.005 239 L HA -0.192 4.203 4.340 0.092 0.000 0.207 239 L C 2.403 179.384 176.870 0.185 0.000 1.072 239 L CA 1.935 56.783 54.840 0.013 0.000 0.744 239 L CB -0.592 41.395 42.059 -0.120 0.000 0.895 239 L HN 0.232 nan 8.230 nan 0.000 0.433 240 L N -0.080 121.217 121.223 0.124 0.000 1.988 240 L HA -0.135 4.260 4.340 0.092 0.000 0.207 240 L C 2.809 179.652 176.870 -0.045 0.000 1.071 240 L CA 1.303 56.222 54.840 0.132 0.000 0.744 240 L CB -0.991 41.147 42.059 0.131 0.000 0.893 240 L HN 0.277 nan 8.230 nan 0.000 0.433 241 A N 0.433 123.267 122.820 0.023 0.000 2.015 241 A HA -0.084 4.291 4.320 0.092 0.000 0.219 241 A C 2.316 179.923 177.584 0.040 0.000 1.163 241 A CA 1.450 53.498 52.037 0.018 0.000 0.646 241 A CB -1.135 17.913 19.000 0.081 0.000 0.806 241 A HN 0.479 nan 8.150 nan 0.000 0.448 242 G N -1.072 107.786 108.800 0.097 0.000 2.498 242 G HA2 -0.048 3.967 3.960 0.092 0.000 0.219 242 G HA3 -0.048 3.967 3.960 0.092 0.000 0.219 242 G C 1.100 176.131 174.900 0.219 0.000 1.119 242 G CA 1.387 46.577 45.100 0.149 0.000 0.766 242 G HN 0.896 nan 8.290 nan 0.000 0.552 243 F N -1.846 118.142 119.950 0.062 0.000 2.754 243 F HA 0.455 5.038 4.527 0.094 0.000 0.316 243 F C 1.869 177.687 175.800 0.031 0.000 0.959 243 F CA 0.122 58.144 58.000 0.037 0.000 1.148 243 F CB 0.191 39.201 39.000 0.016 0.000 0.951 243 F HN -0.081 nan 8.300 nan 0.000 0.625 244 E N 2.011 121.638 120.200 -0.954 0.000 2.085 244 E HA -0.153 4.252 4.350 0.092 0.000 0.194 244 E C 2.370 178.858 176.600 -0.186 0.000 0.994 244 E CA 1.544 57.564 56.400 -0.633 0.000 0.801 244 E CB -0.641 28.715 29.700 -0.574 0.000 0.743 244 E HN 0.543 nan 8.360 nan 0.000 0.453 245 A N 0.955 123.717 122.820 -0.096 0.000 1.933 245 A HA -0.125 4.250 4.320 0.092 0.000 0.218 245 A C 2.473 180.084 177.584 0.046 0.000 1.175 245 A CA 1.673 53.713 52.037 0.006 0.000 0.628 245 A CB -0.360 18.669 19.000 0.049 0.000 0.814 245 A HN 0.157 nan 8.150 nan 0.000 0.444 246 S N -0.529 115.206 115.700 0.059 0.000 2.406 246 S HA -0.080 4.445 4.470 0.092 0.000 0.228 246 S C 1.845 176.490 174.600 0.074 0.000 1.020 246 S CA 1.197 59.451 58.200 0.091 0.000 0.965 246 S CB -0.289 62.978 63.200 0.113 0.000 0.798 246 S HN 0.343 nan 8.310 nan 0.000 0.488 247 V N 1.684 121.633 119.914 0.058 0.000 2.343 247 V HA -0.150 4.025 4.120 0.092 0.000 0.247 247 V C 2.405 178.550 176.094 0.085 0.000 1.051 247 V CA 1.816 64.159 62.300 0.071 0.000 1.036 247 V CB -0.876 31.002 31.823 0.091 0.000 0.654 247 V HN 0.420 nan 8.190 nan 0.000 0.451 248 S N 0.157 115.903 115.700 0.077 0.000 2.368 248 S HA -0.185 4.340 4.470 0.092 0.000 0.225 248 S C 1.898 176.571 174.600 0.123 0.000 1.030 248 S CA 1.803 60.064 58.200 0.102 0.000 0.999 248 S CB -0.450 62.807 63.200 0.096 0.000 0.844 248 S HN 0.468 nan 8.310 nan 0.000 0.459 249 L N 2.033 123.322 121.223 0.109 0.000 2.012 249 L HA -0.028 4.367 4.340 0.092 0.000 0.210 249 L C 1.913 178.871 176.870 0.147 0.000 1.073 249 L CA 1.689 56.603 54.840 0.122 0.000 0.748 249 L CB -0.657 41.470 42.059 0.114 0.000 0.891 249 L HN 0.293 nan 8.230 nan 0.000 0.431 250 I N -0.498 120.154 120.570 0.136 0.000 2.252 250 I HA -0.182 4.043 4.170 0.092 0.000 0.245 250 I C 2.456 178.687 176.117 0.191 0.000 1.102 250 I CA 1.224 62.622 61.300 0.164 0.000 1.385 250 I CB -1.064 36.994 38.000 0.098 0.000 1.064 250 I HN 0.440 nan 8.210 nan 0.000 0.414 251 G N 1.144 110.034 108.800 0.150 0.000 2.404 251 G HA2 -0.161 3.854 3.960 0.092 0.000 0.215 251 G HA3 -0.161 3.854 3.960 0.092 0.000 0.215 251 G C 1.697 176.689 174.900 0.154 0.000 1.174 251 G CA 0.498 45.677 45.100 0.131 0.000 0.780 251 G HN 0.284 nan 8.290 nan 0.000 0.537 252 I N 1.317 121.991 120.570 0.172 0.000 2.226 252 I HA -0.078 4.147 4.170 0.092 0.000 0.245 252 I C 3.064 179.349 176.117 0.280 0.000 1.100 252 I CA 0.949 62.402 61.300 0.256 0.000 1.374 252 I CB -0.422 37.765 38.000 0.312 0.000 1.057 252 I HN 0.251 nan 8.210 nan 0.000 0.413 253 G N 0.214 109.151 108.800 0.229 0.000 2.418 253 G HA2 -0.223 3.792 3.960 0.092 0.000 0.217 253 G HA3 -0.223 3.792 3.960 0.092 0.000 0.217 253 G C 1.661 176.721 174.900 0.267 0.000 1.158 253 G CA 1.398 46.627 45.100 0.214 0.000 0.771 253 G HN 0.278 nan 8.290 nan 0.000 0.545 254 T N -0.228 114.528 114.554 0.336 0.000 2.777 254 T HA -0.153 4.252 4.350 0.092 0.000 0.266 254 T C 1.950 176.854 174.700 0.340 0.000 1.040 254 T CA 1.310 63.672 62.100 0.436 0.000 1.141 254 T CB -0.343 68.704 68.868 0.299 0.000 0.868 254 T HN 0.402 nan 8.240 nan 0.000 0.444 255 Y N 1.778 122.162 120.300 0.141 0.000 2.145 255 Y HA -0.097 4.509 4.550 0.093 0.000 0.286 255 Y C 1.983 177.948 175.900 0.108 0.000 1.145 255 Y CA 1.219 59.373 58.100 0.090 0.000 1.148 255 Y CB -0.492 37.984 38.460 0.027 0.000 0.981 255 Y HN 0.111 nan 8.280 nan 0.000 0.507 256 L N -0.360 120.922 121.223 0.099 0.000 2.056 256 L HA -0.229 4.166 4.340 0.092 0.000 0.207 256 L C 2.418 179.275 176.870 -0.022 0.000 1.078 256 L CA 1.197 55.970 54.840 -0.110 0.000 0.749 256 L CB -0.569 41.181 42.059 -0.514 0.000 0.901 256 L HN 0.316 nan 8.230 nan 0.000 0.433 257 L N -1.006 120.237 121.223 0.033 0.000 2.156 257 L HA -0.192 4.203 4.340 0.092 0.000 0.208 257 L C 2.325 179.229 176.870 0.057 0.000 1.095 257 L CA 0.487 55.342 54.840 0.025 0.000 0.770 257 L CB -0.256 41.628 42.059 -0.292 0.000 0.914 257 L HN 0.234 nan 8.230 nan 0.000 0.439 258 L N -0.448 120.827 121.223 0.087 0.000 2.291 258 L HA -0.092 4.303 4.340 0.092 0.000 0.214 258 L C 2.428 179.238 176.870 -0.099 0.000 1.120 258 L CA 1.840 56.712 54.840 0.054 0.000 0.799 258 L CB -0.794 41.290 42.059 0.043 0.000 0.925 258 L HN 0.370 nan 8.230 nan 0.000 0.446 259 T N -5.246 109.163 114.554 -0.242 0.000 3.069 259 T HA 0.116 4.521 4.350 0.092 0.000 0.252 259 T C 0.610 175.008 174.700 -0.503 0.000 1.053 259 T CA -0.002 61.861 62.100 -0.395 0.000 0.964 259 T CB -0.205 68.290 68.868 -0.621 0.000 1.005 259 T HN 0.195 nan 8.240 nan 0.000 0.532 260 H N 1.222 120.264 119.070 -0.047 0.000 2.380 260 H HA 0.277 4.888 4.556 0.091 0.000 0.231 260 H C -2.275 173.062 175.328 0.016 0.000 1.415 260 H CA -1.740 54.323 56.048 0.025 0.000 1.433 260 H CB 1.566 31.425 29.762 0.162 0.000 1.544 260 H HN 0.155 nan 8.280 nan 0.000 0.503 261 P HA -0.194 nan 4.420 nan 0.000 0.216 261 P C 0.847 178.167 177.300 0.034 0.000 1.154 261 P CA 1.497 64.617 63.100 0.035 0.000 0.865 261 P CB 0.503 32.211 31.700 0.014 0.000 0.789 262 D N -1.480 118.945 120.400 0.040 0.000 2.144 262 D HA -0.169 4.526 4.640 0.092 0.000 0.199 262 D C 2.116 178.412 176.300 -0.007 0.000 0.984 262 D CA 0.971 54.980 54.000 0.015 0.000 0.834 262 D CB -0.578 40.231 40.800 0.015 0.000 0.955 262 D HN 0.176 nan 8.370 nan 0.000 0.465 263 Q N -0.017 119.791 119.800 0.013 0.000 2.079 263 Q HA -0.061 4.334 4.340 0.092 0.000 0.200 263 Q C 2.283 178.251 176.000 -0.053 0.000 0.974 263 Q CA 0.525 56.295 55.803 -0.054 0.000 0.840 263 Q CB -0.603 28.110 28.738 -0.040 0.000 0.898 263 Q HN 0.312 nan 8.270 nan 0.000 0.430 264 L N 0.866 122.074 121.223 -0.025 0.000 2.046 264 L HA -0.056 4.339 4.340 0.092 0.000 0.208 264 L C 2.134 178.966 176.870 -0.064 0.000 1.077 264 L CA 2.092 56.874 54.840 -0.096 0.000 0.747 264 L CB -0.961 41.037 42.059 -0.102 0.000 0.896 264 L HN 0.125 nan 8.230 nan 0.000 0.432 265 A N -0.524 122.279 122.820 -0.027 0.000 1.908 265 A HA -0.224 4.151 4.320 0.092 0.000 0.218 265 A C 2.257 179.825 177.584 -0.026 0.000 1.181 265 A CA 2.021 54.050 52.037 -0.015 0.000 0.627 265 A CB -1.093 17.904 19.000 -0.005 0.000 0.818 265 A HN 0.498 nan 8.150 nan 0.000 0.445 266 L N 0.036 121.235 121.223 -0.040 0.000 2.046 266 L HA -0.116 4.279 4.340 0.092 0.000 0.208 266 L C 2.400 179.242 176.870 -0.046 0.000 1.077 266 L CA 2.000 56.812 54.840 -0.046 0.000 0.747 266 L CB -0.592 41.427 42.059 -0.067 0.000 0.896 266 L HN 0.169 nan 8.230 nan 0.000 0.432 267 V N -0.161 119.717 119.914 -0.060 0.000 2.295 267 V HA -0.282 3.893 4.120 0.092 0.000 0.246 267 V C 2.705 178.782 176.094 -0.028 0.000 1.049 267 V CA 2.105 64.374 62.300 -0.053 0.000 1.024 267 V CB -0.731 31.045 31.823 -0.078 0.000 0.648 267 V HN 0.438 nan 8.190 nan 0.000 0.447 268 R N -0.618 119.867 120.500 -0.025 0.000 2.105 268 R HA -0.134 4.261 4.340 0.092 0.000 0.239 268 R C 2.614 178.916 176.300 0.004 0.000 1.135 268 R CA 1.103 57.205 56.100 0.002 0.000 0.967 268 R CB -0.329 29.980 30.300 0.015 0.000 0.861 268 R HN 0.291 nan 8.270 nan 0.000 0.442 269 R N 1.108 121.605 120.500 -0.005 0.000 2.070 269 R HA -0.079 4.316 4.340 0.092 0.000 0.233 269 R C -0.040 176.258 176.300 -0.003 0.000 1.137 269 R CA 1.296 57.393 56.100 -0.004 0.000 0.945 269 R CB -0.483 29.811 30.300 -0.010 0.000 0.845 269 R HN 0.101 nan 8.270 nan 0.000 0.430 270 D N -0.789 119.606 120.400 -0.008 0.000 2.454 270 D HA 0.244 4.939 4.640 0.092 0.000 0.247 270 D C -2.045 174.254 176.300 -0.001 0.000 1.129 270 D CA -2.146 51.851 54.000 -0.005 0.000 0.877 270 D CB 1.629 42.422 40.800 -0.010 0.000 1.082 270 D HN -0.146 nan 8.370 nan 0.000 0.537 271 P HA -0.154 nan 4.420 nan 0.000 0.217 271 P C 1.125 178.435 177.300 0.018 0.000 1.148 271 P CA 0.952 64.062 63.100 0.017 0.000 0.828 271 P CB 0.144 31.857 31.700 0.022 0.000 0.783 272 S N -1.354 114.354 115.700 0.013 0.000 2.603 272 S HA 0.052 4.577 4.470 0.092 0.000 0.229 272 S C 1.740 176.347 174.600 0.010 0.000 0.972 272 S CA 0.754 58.962 58.200 0.014 0.000 0.935 272 S CB -0.905 62.302 63.200 0.011 0.000 0.769 272 S HN 0.105 nan 8.310 nan 0.000 0.536 273 A N 0.697 123.518 122.820 0.002 0.000 2.238 273 A HA 0.445 4.820 4.320 0.092 0.000 0.210 273 A C 1.794 179.375 177.584 -0.006 0.000 1.179 273 A CA 0.078 52.109 52.037 -0.010 0.000 0.827 273 A CB -0.410 18.572 19.000 -0.029 0.000 0.856 273 A HN 0.463 nan 8.150 nan 0.000 0.488 274 L N 0.791 122.021 121.223 0.011 0.000 2.046 274 L HA 0.001 4.395 4.340 0.092 0.000 0.208 274 L C -0.849 176.048 176.870 0.046 0.000 1.077 274 L CA 2.254 57.110 54.840 0.027 0.000 0.747 274 L CB -1.147 40.939 42.059 0.045 0.000 0.896 274 L HN 0.120 nan 8.230 nan 0.000 0.432 275 P HA -0.163 nan 4.420 nan 0.000 0.215 275 P C 1.203 178.549 177.300 0.076 0.000 1.157 275 P CA 1.707 64.851 63.100 0.074 0.000 0.874 275 P CB -0.078 31.663 31.700 0.068 0.000 0.790 276 N N -0.985 117.743 118.700 0.046 0.000 2.396 276 N HA -0.071 4.724 4.740 0.092 0.000 0.180 276 N C 1.527 177.039 175.510 0.003 0.000 1.028 276 N CA 0.980 54.050 53.050 0.034 0.000 0.893 276 N CB -0.623 37.868 38.487 0.008 0.000 0.967 276 N HN -0.063 nan 8.380 nan 0.000 0.440 277 A N -0.268 122.548 122.820 -0.006 0.000 1.898 277 A HA -0.058 4.317 4.320 0.092 0.000 0.216 277 A C 2.283 179.905 177.584 0.063 0.000 1.181 277 A CA 1.340 53.365 52.037 -0.021 0.000 0.620 277 A CB -0.785 18.206 19.000 -0.015 0.000 0.819 277 A HN 0.156 nan 8.150 nan 0.000 0.442 278 V N 0.328 120.294 119.914 0.087 0.000 2.407 278 V HA -0.201 3.974 4.120 0.092 0.000 0.248 278 V C 2.544 178.693 176.094 0.091 0.000 1.055 278 V CA 2.048 64.418 62.300 0.117 0.000 1.049 278 V CB -0.663 31.244 31.823 0.141 0.000 0.662 278 V HN 0.517 nan 8.190 nan 0.000 0.455 279 E N 0.007 120.260 120.200 0.088 0.000 2.077 279 E HA -0.244 4.161 4.350 0.092 0.000 0.193 279 E C 2.227 178.772 176.600 -0.092 0.000 0.989 279 E CA 1.422 57.854 56.400 0.054 0.000 0.800 279 E CB -0.154 29.642 29.700 0.160 0.000 0.746 279 E HN 0.662 nan 8.360 nan 0.000 0.452 280 E N 1.041 121.219 120.200 -0.037 0.000 2.150 280 E HA -0.090 4.315 4.350 0.092 0.000 0.193 280 E C 2.027 178.703 176.600 0.126 0.000 0.985 280 E CA 0.612 56.982 56.400 -0.050 0.000 0.814 280 E CB -0.288 29.308 29.700 -0.173 0.000 0.752 280 E HN 0.225 nan 8.360 nan 0.000 0.466 281 I N 0.072 120.773 120.570 0.217 0.000 2.226 281 I HA -0.263 3.962 4.170 0.092 0.000 0.245 281 I C 2.145 178.310 176.117 0.080 0.000 1.100 281 I CA 0.925 62.368 61.300 0.237 0.000 1.374 281 I CB -0.173 37.942 38.000 0.192 0.000 1.057 281 I HN 0.176 nan 8.210 nan 0.000 0.413 282 L N 0.029 121.213 121.223 -0.064 0.000 2.156 282 L HA -0.156 4.239 4.340 0.092 0.000 0.208 282 L C 2.727 179.412 176.870 -0.308 0.000 1.095 282 L CA 0.956 55.669 54.840 -0.211 0.000 0.770 282 L CB -0.534 41.295 42.059 -0.383 0.000 0.914 282 L HN 0.232 nan 8.230 nan 0.000 0.439 283 R N -0.523 119.742 120.500 -0.392 0.000 2.073 283 R HA -0.201 4.194 4.340 0.092 0.000 0.229 283 R C 2.383 178.565 176.300 -0.196 0.000 1.120 283 R CA 1.386 57.242 56.100 -0.406 0.000 0.967 283 R CB -0.379 29.622 30.300 -0.499 0.000 0.862 283 R HN 0.288 nan 8.270 nan 0.000 0.436 284 Y N 0.399 120.572 120.300 -0.211 0.000 2.114 284 Y HA -0.042 4.567 4.550 0.098 0.000 0.284 284 Y C 0.601 176.363 175.900 -0.230 0.000 1.143 284 Y CA 1.273 59.256 58.100 -0.195 0.000 1.135 284 Y CB 0.372 38.806 38.460 -0.044 0.000 0.980 284 Y HN -0.020 nan 8.280 nan 0.000 0.499 285 I N 1.064 121.601 120.570 -0.055 0.000 2.714 285 I HA 0.285 4.509 4.170 0.092 0.000 0.276 285 I C -0.481 175.699 176.117 0.105 0.000 1.196 285 I CA -0.726 60.580 61.300 0.010 0.000 1.068 285 I CB 0.879 38.914 38.000 0.058 0.000 1.291 285 I HN 0.035 nan 8.210 nan 0.000 0.530 286 A N 6.025 128.901 122.820 0.093 0.000 2.546 286 A HA 0.286 4.661 4.320 0.092 0.000 0.243 286 A C -1.703 175.935 177.584 0.090 0.000 1.063 286 A CA -0.599 51.467 52.037 0.047 0.000 0.757 286 A CB -0.002 19.020 19.000 0.038 0.000 0.991 286 A HN 0.401 nan 8.150 nan 0.000 0.503 287 P HA -0.029 nan 4.420 nan 0.000 0.215 287 P C -1.875 175.456 177.300 0.051 0.000 1.157 287 P CA 1.152 64.296 63.100 0.074 0.000 0.863 287 P CB -0.697 31.035 31.700 0.052 0.000 0.787 288 P HA 0.100 nan 4.420 nan 0.000 0.231 288 P C 0.527 177.834 177.300 0.013 0.000 1.811 288 P CA 0.219 63.328 63.100 0.015 0.000 1.051 288 P CB -0.424 31.282 31.700 0.010 0.000 1.951 289 E N 1.529 121.742 120.200 0.022 0.000 2.097 289 E HA -0.151 4.254 4.350 0.092 0.000 0.196 289 E C 0.457 177.034 176.600 -0.039 0.000 1.000 289 E CA 1.308 57.722 56.400 0.023 0.000 0.804 289 E CB 0.223 29.940 29.700 0.028 0.000 0.740 289 E HN 0.379 nan 8.360 nan 0.000 0.454 290 T N -1.906 112.613 114.554 -0.059 0.000 2.906 290 T HA 0.520 4.925 4.350 0.092 0.000 0.295 290 T C -0.504 174.155 174.700 -0.068 0.000 1.061 290 T CA -0.562 61.483 62.100 -0.091 0.000 1.000 290 T CB 1.995 70.777 68.868 -0.142 0.000 1.103 290 T HN 0.065 nan 8.240 nan 0.000 0.486 291 T N -0.549 113.963 114.554 -0.070 0.000 2.886 291 T HA 0.631 5.036 4.350 0.092 0.000 0.292 291 T C -0.336 174.314 174.700 -0.085 0.000 1.012 291 T CA -0.735 61.331 62.100 -0.056 0.000 0.982 291 T CB 1.485 70.334 68.868 -0.031 0.000 1.018 291 T HN 0.688 nan 8.240 nan 0.000 0.451 292 T N 3.718 118.210 114.554 -0.103 0.000 2.882 292 T HA 0.679 5.084 4.350 0.092 0.000 0.287 292 T C -0.124 174.451 174.700 -0.209 0.000 0.992 292 T CA -0.905 61.075 62.100 -0.199 0.000 1.076 292 T CB 0.587 69.263 68.868 -0.321 0.000 0.961 292 T HN 0.454 nan 8.240 nan 0.000 0.490 293 R N 1.052 121.409 120.500 -0.239 0.000 2.836 293 R HA 0.540 4.935 4.340 0.092 0.000 0.269 293 R C -1.671 174.559 176.300 -0.118 0.000 1.010 293 R CA -0.870 55.156 56.100 -0.123 0.000 0.930 293 R CB 2.003 32.269 30.300 -0.056 0.000 1.218 293 R HN 0.664 nan 8.270 nan 0.000 0.473 294 F N 0.439 120.328 119.950 -0.103 0.000 2.518 294 F HA 0.564 5.146 4.527 0.093 0.000 0.323 294 F C -0.451 175.338 175.800 -0.018 0.000 1.129 294 F CA -0.662 57.313 58.000 -0.041 0.000 0.920 294 F CB 1.729 40.825 39.000 0.159 0.000 1.160 294 F HN 0.661 nan 8.300 nan 0.000 0.440 295 A N 4.908 127.334 122.820 -0.657 0.000 2.457 295 A HA 0.500 4.875 4.320 0.092 0.000 0.298 295 A C 0.926 178.186 177.584 -0.540 0.000 1.288 295 A CA 0.384 52.121 52.037 -0.500 0.000 0.956 295 A CB -0.255 18.451 19.000 -0.490 0.000 1.135 295 A HN 1.167 nan 8.150 nan 0.000 0.535 296 A N 2.773 125.495 122.820 -0.164 0.000 2.066 296 A HA 0.170 4.545 4.320 0.092 0.000 0.218 296 A C 0.826 178.327 177.584 -0.138 0.000 1.157 296 A CA 1.065 53.091 52.037 -0.019 0.000 0.670 296 A CB 0.015 19.173 19.000 0.263 0.000 0.804 296 A HN 0.792 nan 8.150 nan 0.000 0.453 297 E N -1.545 118.536 120.200 -0.197 0.000 2.456 297 E HA 0.361 4.766 4.350 0.092 0.000 0.276 297 E C -1.096 175.345 176.600 -0.265 0.000 0.981 297 E CA -0.862 55.411 56.400 -0.211 0.000 0.814 297 E CB 1.114 30.751 29.700 -0.106 0.000 1.382 297 E HN 0.338 nan 8.360 nan 0.000 0.459 298 E N 1.219 121.275 120.200 -0.240 0.000 2.384 298 E HA 0.228 4.633 4.350 0.092 0.000 0.266 298 E C -1.015 175.461 176.600 -0.206 0.000 1.012 298 E CA -0.414 55.842 56.400 -0.240 0.000 0.901 298 E CB 0.767 30.351 29.700 -0.194 0.000 0.967 298 E HN 0.301 nan 8.360 nan 0.000 0.435 299 V N 1.573 121.343 119.914 -0.239 0.000 2.623 299 V HA 0.432 4.607 4.120 0.092 0.000 0.304 299 V C -0.639 175.322 176.094 -0.222 0.000 1.054 299 V CA -0.985 61.194 62.300 -0.202 0.000 0.882 299 V CB 1.579 33.285 31.823 -0.195 0.000 1.002 299 V HN 0.805 nan 8.190 nan 0.000 0.424 300 E N 5.053 125.152 120.200 -0.168 0.000 2.200 300 E HA 0.564 4.969 4.350 0.092 0.000 0.283 300 E C -1.285 175.233 176.600 -0.137 0.000 1.015 300 E CA -0.709 55.595 56.400 -0.160 0.000 0.819 300 E CB 1.234 30.863 29.700 -0.117 0.000 1.081 300 E HN 0.728 nan 8.360 nan 0.000 0.397 301 I N 3.669 124.150 120.570 -0.149 0.000 2.499 301 I HA 0.262 4.487 4.170 0.092 0.000 0.288 301 I C 0.767 176.835 176.117 -0.081 0.000 1.048 301 I CA -0.376 60.857 61.300 -0.111 0.000 1.062 301 I CB 1.103 39.029 38.000 -0.123 0.000 1.238 301 I HN 0.898 nan 8.210 nan 0.000 0.426 302 G N 4.523 113.291 108.800 -0.053 0.000 2.283 302 G HA2 -0.123 3.892 3.960 0.092 0.000 0.280 302 G HA3 -0.123 3.892 3.960 0.092 0.000 0.280 302 G C 1.034 175.919 174.900 -0.026 0.000 1.029 302 G CA 0.848 45.931 45.100 -0.029 0.000 0.840 302 G HN 1.724 nan 8.290 nan 0.000 0.505 303 G N -3.286 105.490 108.800 -0.039 0.000 2.148 303 G HA2 -0.009 4.006 3.960 0.092 0.000 0.254 303 G HA3 -0.009 4.006 3.960 0.092 0.000 0.254 303 G C 0.297 175.172 174.900 -0.042 0.000 0.981 303 G CA 0.617 45.697 45.100 -0.034 0.000 0.670 303 G HN 1.696 nan 8.290 nan 0.000 0.528 304 V N 0.647 120.520 119.914 -0.068 0.000 2.448 304 V HA 0.766 4.941 4.120 0.092 0.000 0.295 304 V C 0.616 176.589 176.094 -0.203 0.000 1.025 304 V CA -0.424 61.818 62.300 -0.096 0.000 0.859 304 V CB 1.694 33.480 31.823 -0.061 0.000 0.988 304 V HN 1.083 nan 8.190 nan 0.000 0.431 305 A N 6.666 129.363 122.820 -0.204 0.000 2.376 305 A HA 0.548 4.923 4.320 0.092 0.000 0.298 305 A C -0.076 177.237 177.584 -0.453 0.000 1.271 305 A CA -0.315 51.568 52.037 -0.257 0.000 0.926 305 A CB -0.352 18.552 19.000 -0.161 0.000 1.141 305 A HN 0.620 nan 8.150 nan 0.000 0.539 306 I N 5.664 125.887 120.570 -0.579 0.000 2.436 306 I HA 0.176 4.401 4.170 0.092 0.000 0.289 306 I C -1.840 173.957 176.117 -0.533 0.000 1.083 306 I CA -2.296 58.482 61.300 -0.871 0.000 1.372 306 I CB 0.428 37.950 38.000 -0.796 0.000 1.408 306 I HN 0.434 nan 8.210 nan 0.000 0.516 307 P HA -0.004 nan 4.420 nan 0.000 0.269 307 P C -0.273 176.844 177.300 -0.306 0.000 1.209 307 P CA -0.373 62.581 63.100 -0.243 0.000 0.776 307 P CB 0.732 32.389 31.700 -0.071 0.000 0.876 308 Q N 1.838 121.423 119.800 -0.358 0.000 2.349 308 Q HA -0.102 4.293 4.340 0.092 0.000 0.287 308 Q C -0.471 175.180 176.000 -0.583 0.000 1.044 308 Q CA 0.298 55.750 55.803 -0.586 0.000 0.918 308 Q CB -0.182 28.099 28.738 -0.761 0.000 1.242 308 Q HN 0.417 nan 8.270 nan 0.000 0.405 309 Y N -0.264 119.723 120.300 -0.522 0.000 4.879 309 Y HA -0.258 4.346 4.550 0.089 0.000 0.247 309 Y C -0.005 175.512 175.900 -0.639 0.000 0.985 309 Y CA 0.701 58.393 58.100 -0.680 0.000 2.000 309 Y CB -2.265 36.102 38.460 -0.154 0.000 1.519 309 Y HN 0.422 nan 8.280 nan 0.000 0.613 310 S N 0.177 115.616 115.700 -0.436 0.000 2.580 310 S HA 0.478 5.003 4.470 0.092 0.000 0.274 310 S C 0.712 175.169 174.600 -0.238 0.000 1.329 310 S CA -0.316 57.781 58.200 -0.173 0.000 1.036 310 S CB 1.260 64.402 63.200 -0.096 0.000 0.919 310 S HN 0.210 nan 8.310 nan 0.000 0.515 311 T N 2.766 117.335 114.554 0.024 0.000 2.744 311 T HA 0.411 4.816 4.350 0.092 0.000 0.291 311 T C -0.431 174.291 174.700 0.038 0.000 0.957 311 T CA -0.385 61.732 62.100 0.028 0.000 1.002 311 T CB 0.479 69.394 68.868 0.078 0.000 0.919 311 T HN 0.311 nan 8.240 nan 0.000 0.468 312 V N 5.803 125.686 119.914 -0.051 0.000 2.384 312 V HA 0.417 4.592 4.120 0.092 0.000 0.287 312 V C -0.159 175.894 176.094 -0.068 0.000 1.020 312 V CA -0.834 61.453 62.300 -0.021 0.000 0.850 312 V CB 1.408 33.186 31.823 -0.074 0.000 0.987 312 V HN 0.742 nan 8.190 nan 0.000 0.436 313 L N 5.602 126.797 121.223 -0.047 0.000 2.264 313 L HA 0.467 4.862 4.340 0.092 0.000 0.287 313 L C -0.348 176.470 176.870 -0.086 0.000 1.039 313 L CA -0.601 54.182 54.840 -0.095 0.000 0.829 313 L CB 1.543 43.520 42.059 -0.137 0.000 1.211 313 L HN 0.375 nan 8.230 nan 0.000 0.427 314 V N 3.182 123.043 119.914 -0.088 0.000 2.427 314 V HA 0.218 4.393 4.120 0.092 0.000 0.268 314 V C 0.908 176.939 176.094 -0.105 0.000 1.046 314 V CA -0.335 61.916 62.300 -0.083 0.000 0.970 314 V CB 1.238 33.020 31.823 -0.069 0.000 1.001 314 V HN 0.833 nan 8.190 nan 0.000 0.476 315 A N 4.366 127.104 122.820 -0.137 0.000 2.922 315 A HA 0.278 4.653 4.320 0.092 0.000 0.298 315 A C 1.217 178.711 177.584 -0.151 0.000 1.588 315 A CA -0.437 51.476 52.037 -0.207 0.000 1.288 315 A CB -0.777 17.985 19.000 -0.397 0.000 1.130 315 A HN 0.896 nan 8.150 nan 0.000 0.557 316 N N 1.872 120.527 118.700 -0.075 0.000 2.060 316 N HA -0.201 4.594 4.740 0.092 0.000 0.195 316 N C 1.898 177.427 175.510 0.031 0.000 1.028 316 N CA 2.249 55.295 53.050 -0.006 0.000 0.861 316 N CB -0.212 38.284 38.487 0.015 0.000 1.029 316 N HN 0.634 nan 8.380 nan 0.000 0.428 317 G N -0.008 108.803 108.800 0.019 0.000 2.418 317 G HA2 -0.163 3.852 3.960 0.092 0.000 0.217 317 G HA3 -0.163 3.852 3.960 0.092 0.000 0.217 317 G C 1.586 176.602 174.900 0.194 0.000 1.158 317 G CA 1.026 46.216 45.100 0.150 0.000 0.771 317 G HN 0.464 nan 8.290 nan 0.000 0.545 318 A N 1.180 123.916 122.820 -0.140 0.000 1.933 318 A HA 0.272 4.647 4.320 0.092 0.000 0.218 318 A C 2.814 180.431 177.584 0.055 0.000 1.175 318 A CA 2.199 54.130 52.037 -0.176 0.000 0.628 318 A CB -0.770 17.828 19.000 -0.670 0.000 0.814 318 A HN 0.791 nan 8.150 nan 0.000 0.444 319 A N 0.437 123.296 122.820 0.065 0.000 1.940 319 A HA -0.205 4.170 4.320 0.092 0.000 0.219 319 A C 1.787 179.612 177.584 0.402 0.000 1.176 319 A CA 1.789 53.957 52.037 0.217 0.000 0.631 319 A CB -0.652 18.436 19.000 0.147 0.000 0.814 319 A HN 0.533 nan 8.150 nan 0.000 0.446 320 N N -0.274 118.600 118.700 0.291 0.000 2.443 320 N HA -0.076 4.718 4.740 0.092 0.000 0.184 320 N C 1.135 176.695 175.510 0.084 0.000 1.037 320 N CA 0.761 53.917 53.050 0.176 0.000 0.896 320 N CB -0.196 38.265 38.487 -0.043 0.000 0.959 320 N HN 0.502 nan 8.380 nan 0.000 0.442 321 R N 0.180 120.747 120.500 0.111 0.000 2.546 321 R HA 0.092 4.487 4.340 0.092 0.000 0.320 321 R C -0.455 175.880 176.300 0.058 0.000 1.021 321 R CA -0.301 55.796 56.100 -0.005 0.000 1.088 321 R CB 0.368 30.584 30.300 -0.141 0.000 1.278 321 R HN 0.045 nan 8.270 nan 0.000 0.557 322 D N 2.686 123.192 120.400 0.176 0.000 2.358 322 D HA 0.030 4.725 4.640 0.092 0.000 0.258 322 D C -1.237 175.105 176.300 0.070 0.000 1.223 322 D CA -2.120 51.956 54.000 0.128 0.000 0.886 322 D CB 1.477 42.388 40.800 0.185 0.000 1.120 322 D HN -0.004 nan 8.370 nan 0.000 0.482 323 P HA -0.169 nan 4.420 nan 0.000 0.221 323 P C 0.750 178.028 177.300 -0.036 0.000 1.145 323 P CA 1.018 64.114 63.100 -0.006 0.000 0.795 323 P CB 0.379 32.075 31.700 -0.005 0.000 0.775 324 K N -0.666 119.711 120.400 -0.037 0.000 2.217 324 K HA -0.129 4.246 4.320 0.092 0.000 0.202 324 K C 2.303 178.795 176.600 -0.181 0.000 1.051 324 K CA 1.040 57.285 56.287 -0.071 0.000 0.952 324 K CB -0.043 32.441 32.500 -0.027 0.000 0.736 324 K HN 0.066 nan 8.250 nan 0.000 0.453 325 Q N -0.620 119.005 119.800 -0.292 0.000 2.390 325 Q HA 0.135 4.530 4.340 0.092 0.000 0.216 325 Q C -0.582 174.876 176.000 -0.902 0.000 0.916 325 Q CA 0.733 56.107 55.803 -0.716 0.000 0.911 325 Q CB 0.716 28.746 28.738 -1.181 0.000 1.035 325 Q HN 0.056 nan 8.270 nan 0.000 0.541 326 F N 1.487 121.341 119.950 -0.160 0.000 2.552 326 F HA 0.474 5.053 4.527 0.087 0.000 0.369 326 F C -2.188 173.557 175.800 -0.092 0.000 1.112 326 F CA -2.928 55.003 58.000 -0.115 0.000 1.129 326 F CB 1.427 40.370 39.000 -0.095 0.000 1.360 326 F HN -0.105 nan 8.300 nan 0.000 0.473 327 P HA -0.040 nan 4.420 nan 0.000 0.265 327 P C 0.111 177.425 177.300 0.024 0.000 1.187 327 P CA 0.569 63.674 63.100 0.009 0.000 0.766 327 P CB 0.450 32.144 31.700 -0.011 0.000 0.820 328 D N 3.143 123.548 120.400 0.009 0.000 2.697 328 D HA -0.143 4.552 4.640 0.092 0.000 0.238 328 D C -1.067 175.234 176.300 0.002 0.000 1.152 328 D CA 0.373 54.382 54.000 0.014 0.000 0.666 328 D CB -0.518 40.293 40.800 0.019 0.000 1.037 328 D HN 0.286 nan 8.370 nan 0.000 0.423 329 P HA -0.188 nan 4.420 nan 0.000 0.218 329 P C 1.043 178.262 177.300 -0.134 0.000 1.146 329 P CA 1.216 64.240 63.100 -0.127 0.000 0.813 329 P CB -0.051 31.509 31.700 -0.233 0.000 0.778 330 H N -1.192 117.928 119.070 0.084 0.000 2.547 330 H HA 0.152 4.760 4.556 0.087 0.000 0.266 330 H C 1.086 176.570 175.328 0.261 0.000 0.988 330 H CA 0.184 56.318 56.048 0.143 0.000 1.147 330 H CB -0.058 29.738 29.762 0.057 0.000 1.365 330 H HN 0.192 nan 8.280 nan 0.000 0.589 331 R N 0.806 121.430 120.500 0.207 0.000 2.265 331 R HA 0.104 4.499 4.340 0.092 0.000 0.319 331 R C -1.094 175.120 176.300 -0.144 0.000 1.006 331 R CA -0.679 55.455 56.100 0.057 0.000 0.880 331 R CB 0.333 30.640 30.300 0.012 0.000 1.077 331 R HN -0.102 nan 8.270 nan 0.000 0.454 332 F N 5.111 124.679 119.950 -0.636 0.000 2.404 332 F HA 0.229 4.810 4.527 0.091 0.000 0.359 332 F C -0.873 174.600 175.800 -0.544 0.000 1.134 332 F CA -0.772 56.647 58.000 -0.968 0.000 1.160 332 F CB 0.629 38.690 39.000 -1.566 0.000 1.186 332 F HN 0.486 nan 8.300 nan 0.000 0.526 333 D N 5.584 125.536 120.400 -0.746 0.000 2.440 333 D HA 0.136 4.831 4.640 0.092 0.000 0.252 333 D C 0.758 176.700 176.300 -0.596 0.000 1.180 333 D CA -0.405 53.242 54.000 -0.589 0.000 0.894 333 D CB 1.404 42.027 40.800 -0.295 0.000 1.111 333 D HN 0.366 nan 8.370 nan 0.000 0.544 334 V N 2.070 121.573 119.914 -0.684 0.000 3.186 334 V HA -0.062 4.113 4.120 0.092 0.000 0.270 334 V C 1.450 177.397 176.094 -0.244 0.000 1.149 334 V CA 2.053 64.078 62.300 -0.460 0.000 1.160 334 V CB -1.260 30.330 31.823 -0.388 0.000 0.758 334 V HN 0.654 nan 8.190 nan 0.000 0.516 335 T N -1.133 113.294 114.554 -0.213 0.000 3.040 335 T HA 0.186 4.591 4.350 0.092 0.000 0.250 335 T C 1.012 175.657 174.700 -0.091 0.000 1.058 335 T CA 0.016 62.042 62.100 -0.124 0.000 0.988 335 T CB -0.218 68.587 68.868 -0.104 0.000 0.993 335 T HN 0.828 nan 8.240 nan 0.000 0.519 336 R N 1.215 121.650 120.500 -0.110 0.000 2.738 336 R HA 0.257 4.652 4.340 0.092 0.000 0.268 336 R C -0.560 175.740 176.300 -0.001 0.000 1.062 336 R CA -0.491 55.578 56.100 -0.051 0.000 1.158 336 R CB 0.027 30.294 30.300 -0.054 0.000 1.046 336 R HN -0.048 nan 8.270 nan 0.000 0.493 337 D N 1.547 121.973 120.400 0.043 0.000 2.344 337 D HA -0.004 4.691 4.640 0.092 0.000 0.253 337 D C 0.449 176.854 176.300 0.175 0.000 1.255 337 D CA -0.019 54.029 54.000 0.080 0.000 0.894 337 D CB 1.132 41.967 40.800 0.058 0.000 1.067 337 D HN 0.685 nan 8.370 nan 0.000 0.492 338 T N 0.852 115.514 114.554 0.179 0.000 3.107 338 T HA 0.121 4.526 4.350 0.092 0.000 0.249 338 T C 0.956 175.905 174.700 0.415 0.000 1.096 338 T CA -0.352 61.909 62.100 0.269 0.000 1.012 338 T CB -0.026 68.943 68.868 0.169 0.000 0.977 338 T HN 0.236 nan 8.240 nan 0.000 0.527 339 R N 1.161 121.832 120.500 0.284 0.000 2.537 339 R HA 0.365 4.760 4.340 0.092 0.000 0.281 339 R C 1.536 177.990 176.300 0.256 0.000 0.988 339 R CA 1.110 57.340 56.100 0.217 0.000 1.077 339 R CB -0.200 30.170 30.300 0.117 0.000 0.932 339 R HN 0.503 nan 8.270 nan 0.000 0.409 340 G N 1.102 110.034 108.800 0.220 0.000 2.194 340 G HA2 -0.276 3.738 3.960 0.092 0.000 0.236 340 G HA3 -0.276 3.738 3.960 0.092 0.000 0.236 340 G C 0.227 175.428 174.900 0.502 0.000 0.987 340 G CA 0.234 45.506 45.100 0.286 0.000 0.635 340 G HN 0.947 nan 8.290 nan 0.000 0.520 341 H N 0.409 119.809 119.070 0.549 0.000 2.836 341 H HA 0.384 4.994 4.556 0.090 0.000 0.368 341 H C 0.876 176.413 175.328 0.348 0.000 1.164 341 H CA 0.362 56.667 56.048 0.429 0.000 1.425 341 H CB 0.664 30.454 29.762 0.047 0.000 1.414 341 H HN 0.203 nan 8.280 nan 0.000 0.614 342 L N 1.965 123.434 121.223 0.411 0.000 2.818 342 L HA 0.086 4.481 4.340 0.092 0.000 0.243 342 L C 1.558 178.546 176.870 0.196 0.000 1.185 342 L CA -0.173 54.814 54.840 0.244 0.000 0.988 342 L CB 0.257 42.414 42.059 0.163 0.000 1.292 342 L HN 0.545 nan 8.230 nan 0.000 0.519 343 S N -0.043 115.857 115.700 0.333 0.000 2.507 343 S HA 0.035 4.560 4.470 0.092 0.000 0.235 343 S C 1.229 175.717 174.600 -0.185 0.000 0.988 343 S CA 1.113 59.325 58.200 0.020 0.000 0.944 343 S CB -0.102 63.000 63.200 -0.163 0.000 0.762 343 S HN 0.427 nan 8.310 nan 0.000 0.526 344 F N 0.989 120.941 119.950 0.003 0.000 2.654 344 F HA 0.383 4.966 4.527 0.094 0.000 0.303 344 F C 1.406 176.912 175.800 -0.490 0.000 1.099 344 F CA -0.073 57.730 58.000 -0.329 0.000 1.270 344 F CB 0.563 39.201 39.000 -0.604 0.000 1.024 344 F HN 0.299 nan 8.300 nan 0.000 0.548 345 G N 1.358 110.152 108.800 -0.010 0.000 2.627 345 G HA2 -0.055 3.960 3.960 0.092 0.000 0.214 345 G HA3 -0.055 3.960 3.960 0.092 0.000 0.214 345 G C -1.109 173.932 174.900 0.235 0.000 1.331 345 G CA -0.605 44.535 45.100 0.066 0.000 0.891 345 G HN 0.351 nan 8.290 nan 0.000 0.539 346 Q N -0.793 119.176 119.800 0.281 0.000 2.378 346 Q HA 0.662 5.057 4.340 0.092 0.000 0.262 346 Q C 0.259 176.392 176.000 0.222 0.000 0.978 346 Q CA 1.444 57.423 55.803 0.293 0.000 0.918 346 Q CB 1.164 29.989 28.738 0.145 0.000 1.415 346 Q HN 2.868 nan 8.270 nan 0.000 0.409 347 G N 2.453 111.365 108.800 0.187 0.000 2.482 347 G HA2 -0.229 3.786 3.960 0.092 0.000 0.214 347 G HA3 -0.229 3.786 3.960 0.092 0.000 0.214 347 G C 0.660 175.629 174.900 0.116 0.000 1.271 347 G CA 0.048 45.215 45.100 0.111 0.000 0.944 347 G HN 1.464 nan 8.290 nan 0.000 0.568 348 I N -2.382 118.207 120.570 0.031 0.000 2.614 348 I HA 0.059 4.284 4.170 0.092 0.000 0.258 348 I C 1.664 177.739 176.117 -0.070 0.000 1.189 348 I CA 1.938 63.212 61.300 -0.043 0.000 1.462 348 I CB -0.290 37.592 38.000 -0.196 0.000 1.092 348 I HN 0.460 nan 8.210 nan 0.000 0.442 349 H N 0.636 119.766 119.070 0.101 0.000 2.517 349 H HA 0.207 4.819 4.556 0.093 0.000 0.282 349 H C 0.033 175.485 175.328 0.206 0.000 1.023 349 H CA -0.522 55.610 56.048 0.140 0.000 1.169 349 H CB -0.189 29.604 29.762 0.051 0.000 1.454 349 H HN 0.328 nan 8.280 nan 0.000 0.556 350 F N 2.003 122.051 119.950 0.163 0.000 2.623 350 F HA -0.113 4.469 4.527 0.091 0.000 0.386 350 F C 0.934 176.814 175.800 0.134 0.000 1.068 350 F CA -0.266 57.818 58.000 0.140 0.000 1.265 350 F CB 0.308 39.357 39.000 0.082 0.000 1.026 350 F HN 0.139 nan 8.300 nan 0.000 0.568 351 C N 8.750 127.861 119.300 -0.315 0.000 2.211 351 C HA -0.126 4.389 4.460 0.092 0.000 0.393 351 C C 1.684 176.657 174.990 -0.028 0.000 1.531 351 C CA -0.019 58.919 59.018 -0.133 0.000 1.465 351 C CB -1.067 26.579 27.740 -0.157 0.000 2.534 351 C HN 1.002 nan 8.230 nan 0.000 0.592 352 M N 4.498 124.135 119.600 0.062 0.000 2.506 352 M HA 0.090 4.625 4.480 0.092 0.000 0.260 352 M C 1.974 178.167 176.300 -0.178 0.000 1.104 352 M CA 1.350 56.651 55.300 0.001 0.000 1.112 352 M CB -0.107 32.568 32.600 0.124 0.000 1.401 352 M HN 0.934 nan 8.290 nan 0.000 0.473 353 G N -0.510 108.287 108.800 -0.006 0.000 3.189 353 G HA2 0.010 4.025 3.960 0.092 0.000 0.225 353 G HA3 0.010 4.025 3.960 0.092 0.000 0.225 353 G C 1.300 176.152 174.900 -0.079 0.000 1.159 353 G CA -0.298 44.824 45.100 0.036 0.000 0.763 353 G HN 0.328 nan 8.290 nan 0.000 0.549 354 R N 0.945 121.274 120.500 -0.284 0.000 2.113 354 R HA -0.132 4.263 4.340 0.092 0.000 0.244 354 R C -0.389 175.757 176.300 -0.255 0.000 1.142 354 R CA 1.974 57.734 56.100 -0.566 0.000 0.953 354 R CB -0.708 29.096 30.300 -0.827 0.000 0.860 354 R HN 0.268 nan 8.270 nan 0.000 0.438 355 P HA -0.153 nan 4.420 nan 0.000 0.215 355 P C 1.192 178.493 177.300 0.002 0.000 1.153 355 P CA 0.915 63.968 63.100 -0.079 0.000 0.853 355 P CB -0.063 31.572 31.700 -0.108 0.000 0.788 356 L N -0.549 120.694 121.223 0.032 0.000 2.109 356 L HA 0.023 4.418 4.340 0.092 0.000 0.207 356 L C 2.176 179.127 176.870 0.135 0.000 1.086 356 L CA 1.762 56.675 54.840 0.121 0.000 0.760 356 L CB -1.542 40.653 42.059 0.227 0.000 0.910 356 L HN -0.143 nan 8.230 nan 0.000 0.437 357 A N -0.407 122.502 122.820 0.148 0.000 1.877 357 A HA -0.239 4.136 4.320 0.092 0.000 0.216 357 A C 2.337 180.048 177.584 0.211 0.000 1.186 357 A CA 2.033 54.198 52.037 0.212 0.000 0.620 357 A CB -0.498 18.709 19.000 0.345 0.000 0.822 357 A HN 0.490 nan 8.150 nan 0.000 0.443 358 K N -0.624 119.890 120.400 0.189 0.000 2.057 358 K HA -0.019 4.356 4.320 0.092 0.000 0.206 358 K C 2.006 178.689 176.600 0.138 0.000 1.050 358 K CA 1.261 57.657 56.287 0.182 0.000 0.935 358 K CB -0.348 32.242 32.500 0.150 0.000 0.715 358 K HN 0.524 nan 8.250 nan 0.000 0.439 359 L N 1.507 122.797 121.223 0.113 0.000 2.017 359 L HA -0.235 4.160 4.340 0.092 0.000 0.208 359 L C 2.053 178.989 176.870 0.111 0.000 1.073 359 L CA 1.667 56.568 54.840 0.101 0.000 0.745 359 L CB -0.106 42.006 42.059 0.089 0.000 0.894 359 L HN 0.205 nan 8.230 nan 0.000 0.432 360 E N -0.378 119.891 120.200 0.116 0.000 2.077 360 E HA -0.192 4.213 4.350 0.092 0.000 0.193 360 E C 2.018 178.688 176.600 0.117 0.000 0.989 360 E CA 1.063 57.525 56.400 0.105 0.000 0.800 360 E CB -0.391 29.369 29.700 0.099 0.000 0.746 360 E HN 0.719 nan 8.360 nan 0.000 0.452 361 G N 1.140 110.024 108.800 0.139 0.000 2.421 361 G HA2 -0.285 3.730 3.960 0.092 0.000 0.216 361 G HA3 -0.285 3.730 3.960 0.092 0.000 0.216 361 G C 1.297 176.295 174.900 0.165 0.000 1.171 361 G CA 0.753 45.947 45.100 0.156 0.000 0.775 361 G HN 0.206 nan 8.290 nan 0.000 0.543 362 E N -0.144 120.144 120.200 0.147 0.000 2.031 362 E HA -0.080 4.325 4.350 0.092 0.000 0.193 362 E C 2.768 179.457 176.600 0.148 0.000 0.994 362 E CA 1.053 57.535 56.400 0.137 0.000 0.800 362 E CB -0.186 29.582 29.700 0.114 0.000 0.752 362 E HN 0.264 nan 8.360 nan 0.000 0.447 363 V N 1.450 121.448 119.914 0.140 0.000 2.295 363 V HA -0.289 3.886 4.120 0.092 0.000 0.246 363 V C 2.311 178.528 176.094 0.205 0.000 1.049 363 V CA 1.903 64.291 62.300 0.147 0.000 1.024 363 V CB -0.776 31.120 31.823 0.123 0.000 0.648 363 V HN 0.335 nan 8.190 nan 0.000 0.447 364 A N -0.125 122.827 122.820 0.220 0.000 1.858 364 A HA -0.173 4.202 4.320 0.092 0.000 0.216 364 A C 2.207 180.060 177.584 0.449 0.000 1.190 364 A CA 1.993 54.236 52.037 0.344 0.000 0.617 364 A CB -0.614 18.490 19.000 0.174 0.000 0.827 364 A HN 0.496 nan 8.150 nan 0.000 0.443 365 L N -1.238 120.208 121.223 0.371 0.000 2.093 365 L HA -0.138 4.257 4.340 0.092 0.000 0.208 365 L C 2.834 179.962 176.870 0.429 0.000 1.085 365 L CA 1.366 56.481 54.840 0.458 0.000 0.755 365 L CB -0.535 41.735 42.059 0.353 0.000 0.904 365 L HN 0.416 nan 8.230 nan 0.000 0.435 366 R N 0.675 121.341 120.500 0.277 0.000 2.073 366 R HA -0.173 4.222 4.340 0.092 0.000 0.234 366 R C 2.256 178.675 176.300 0.199 0.000 1.134 366 R CA 1.685 57.911 56.100 0.211 0.000 0.952 366 R CB -0.245 30.143 30.300 0.146 0.000 0.850 366 R HN 0.346 nan 8.270 nan 0.000 0.433 367 A N 1.259 124.195 122.820 0.193 0.000 1.873 367 A HA -0.164 4.211 4.320 0.092 0.000 0.215 367 A C 2.114 179.729 177.584 0.051 0.000 1.186 367 A CA 1.184 53.296 52.037 0.126 0.000 0.616 367 A CB -0.632 18.470 19.000 0.171 0.000 0.823 367 A HN 0.357 nan 8.150 nan 0.000 0.442 368 L N -1.256 119.999 121.223 0.055 0.000 1.989 368 L HA -0.079 4.316 4.340 0.092 0.000 0.211 368 L C 2.102 178.899 176.870 -0.123 0.000 1.071 368 L CA 2.093 56.839 54.840 -0.157 0.000 0.749 368 L CB -0.819 41.075 42.059 -0.274 0.000 0.890 368 L HN 0.346 nan 8.230 nan 0.000 0.431 369 F N -0.393 119.603 119.950 0.075 0.000 2.502 369 F HA 0.097 4.679 4.527 0.091 0.000 0.298 369 F C 2.301 178.124 175.800 0.037 0.000 1.111 369 F CA 0.864 58.910 58.000 0.076 0.000 1.445 369 F CB -0.846 38.199 39.000 0.076 0.000 1.081 369 F HN 0.204 nan 8.300 nan 0.000 0.558 370 G N -0.594 108.292 108.800 0.143 0.000 2.453 370 G HA2 -0.159 3.856 3.960 0.092 0.000 0.215 370 G HA3 -0.159 3.856 3.960 0.092 0.000 0.215 370 G C 1.678 176.534 174.900 -0.073 0.000 1.147 370 G CA 0.149 45.279 45.100 0.050 0.000 0.802 370 G HN 0.158 nan 8.290 nan 0.000 0.535 371 R N -0.574 119.814 120.500 -0.187 0.000 2.153 371 R HA 0.184 4.579 4.340 0.092 0.000 0.218 371 R C -0.287 175.543 176.300 -0.783 0.000 1.072 371 R CA 0.348 56.147 56.100 -0.502 0.000 0.990 371 R CB -0.209 29.692 30.300 -0.665 0.000 0.889 371 R HN 0.226 nan 8.270 nan 0.000 0.452 372 F N 1.011 120.905 119.950 -0.093 0.000 2.564 372 F HA 0.383 4.965 4.527 0.092 0.000 0.368 372 F C -1.631 174.143 175.800 -0.043 0.000 1.127 372 F CA -2.577 55.366 58.000 -0.095 0.000 1.170 372 F CB 2.082 40.981 39.000 -0.169 0.000 1.397 372 F HN -0.036 nan 8.300 nan 0.000 0.493 373 P HA -0.103 nan 4.420 nan 0.000 0.226 373 P C 0.907 178.273 177.300 0.110 0.000 1.153 373 P CA 0.998 64.160 63.100 0.102 0.000 0.777 373 P CB 0.472 32.204 31.700 0.054 0.000 0.794 374 A N -0.810 122.075 122.820 0.108 0.000 2.465 374 A HA 0.245 4.620 4.320 0.092 0.000 0.255 374 A C 0.649 178.269 177.584 0.060 0.000 1.274 374 A CA -0.430 51.654 52.037 0.078 0.000 0.920 374 A CB -0.770 18.267 19.000 0.060 0.000 1.033 374 A HN 0.133 nan 8.150 nan 0.000 0.516 375 L N 2.193 123.456 121.223 0.067 0.000 2.578 375 L HA 0.282 4.677 4.340 0.092 0.000 0.279 375 L C 0.467 177.340 176.870 0.004 0.000 1.227 375 L CA 1.041 55.868 54.840 -0.022 0.000 0.900 375 L CB 0.400 42.391 42.059 -0.114 0.000 1.144 375 L HN 0.414 nan 8.230 nan 0.000 0.496 376 S N 4.363 120.041 115.700 -0.036 0.000 2.618 376 S HA 0.600 5.125 4.470 0.092 0.000 0.277 376 S C -0.569 174.007 174.600 -0.040 0.000 1.138 376 S CA -1.153 57.038 58.200 -0.015 0.000 0.844 376 S CB 0.836 64.029 63.200 -0.011 0.000 1.127 376 S HN 0.583 nan 8.310 nan 0.000 0.474 377 L N 1.549 122.755 121.223 -0.027 0.000 2.456 377 L HA 0.357 4.752 4.340 0.092 0.000 0.272 377 L C 1.610 178.462 176.870 -0.031 0.000 1.189 377 L CA 0.125 54.948 54.840 -0.028 0.000 0.846 377 L CB 0.553 42.601 42.059 -0.017 0.000 1.111 377 L HN 1.136 nan 8.230 nan 0.000 0.475 378 G N 4.543 113.319 108.800 -0.039 0.000 2.985 378 G HA2 0.195 4.210 3.960 0.092 0.000 0.209 378 G HA3 0.195 4.210 3.960 0.092 0.000 0.209 378 G C 0.320 175.214 174.900 -0.010 0.000 1.165 378 G CA 0.085 45.164 45.100 -0.035 0.000 0.776 378 G HN 0.586 nan 8.290 nan 0.000 0.541 379 I N -4.766 115.807 120.570 0.004 0.000 3.195 379 I HA 0.472 4.697 4.170 0.092 0.000 0.313 379 I C -1.597 174.540 176.117 0.032 0.000 1.237 379 I CA -1.361 59.953 61.300 0.023 0.000 0.963 379 I CB 1.720 39.742 38.000 0.038 0.000 1.278 379 I HN -0.342 nan 8.210 nan 0.000 0.460 380 D N 1.999 122.423 120.400 0.040 0.000 2.414 380 D HA 0.214 4.909 4.640 0.092 0.000 0.242 380 D C 1.098 177.449 176.300 0.084 0.000 1.129 380 D CA 0.448 54.476 54.000 0.046 0.000 0.885 380 D CB 1.997 42.823 40.800 0.044 0.000 1.198 380 D HN 0.743 nan 8.370 nan 0.000 0.437 381 A N 3.103 125.975 122.820 0.087 0.000 1.917 381 A HA -0.233 4.142 4.320 0.092 0.000 0.219 381 A C 1.496 179.227 177.584 0.246 0.000 1.182 381 A CA 1.512 53.655 52.037 0.177 0.000 0.633 381 A CB -0.167 18.883 19.000 0.083 0.000 0.819 381 A HN 0.471 nan 8.150 nan 0.000 0.448 382 D N 0.046 120.542 120.400 0.161 0.000 2.350 382 D HA -0.040 4.655 4.640 0.092 0.000 0.216 382 D C 0.542 176.929 176.300 0.144 0.000 0.968 382 D CA 0.807 54.901 54.000 0.157 0.000 0.894 382 D CB -0.158 40.703 40.800 0.102 0.000 0.909 382 D HN 0.436 nan 8.370 nan 0.000 0.520 383 D N -0.151 120.322 120.400 0.121 0.000 2.349 383 D HA 0.032 4.727 4.640 0.092 0.000 0.214 383 D C 0.287 176.633 176.300 0.078 0.000 1.063 383 D CA -0.015 54.041 54.000 0.092 0.000 0.847 383 D CB 0.971 41.812 40.800 0.067 0.000 0.933 383 D HN 0.005 nan 8.370 nan 0.000 0.513 384 V N 1.537 121.499 119.914 0.080 0.000 2.740 384 V HA -0.001 4.174 4.120 0.092 0.000 0.303 384 V C 0.638 176.671 176.094 -0.101 0.000 1.054 384 V CA -0.182 62.083 62.300 -0.058 0.000 1.106 384 V CB 1.765 33.466 31.823 -0.204 0.000 0.957 384 V HN -0.151 nan 8.190 nan 0.000 0.486 385 V N 4.663 124.487 119.914 -0.149 0.000 2.350 385 V HA 0.286 4.461 4.120 0.092 0.000 0.276 385 V C -0.423 175.567 176.094 -0.172 0.000 1.028 385 V CA -0.653 61.607 62.300 -0.066 0.000 0.860 385 V CB 0.854 32.669 31.823 -0.014 0.000 0.990 385 V HN 0.854 nan 8.190 nan 0.000 0.453 386 W N 3.751 125.072 121.300 0.034 0.000 2.365 386 W HA 0.546 5.266 4.660 0.101 0.000 0.316 386 W C 0.783 177.280 176.519 -0.037 0.000 1.164 386 W CA -0.574 56.784 57.345 0.022 0.000 1.204 386 W CB 0.635 30.167 29.460 0.120 0.000 1.213 386 W HN 0.430 nan 8.180 nan 0.000 0.539 387 R N 2.952 123.558 120.500 0.176 0.000 2.522 387 R HA 0.018 4.413 4.340 0.092 0.000 0.284 387 R C 0.645 176.945 176.300 -0.000 0.000 1.032 387 R CA -0.121 56.019 56.100 0.065 0.000 1.049 387 R CB 0.340 30.681 30.300 0.068 0.000 0.956 387 R HN 0.458 nan 8.270 nan 0.000 0.422 388 R N 2.939 123.379 120.500 -0.099 0.000 3.268 388 R HA 0.054 4.449 4.340 0.092 0.000 0.217 388 R C -1.181 174.983 176.300 -0.227 0.000 1.568 388 R CA 0.211 56.111 56.100 -0.332 0.000 1.322 388 R CB 0.055 30.087 30.300 -0.448 0.000 1.280 388 R HN 0.482 nan 8.270 nan 0.000 0.667 389 S N 3.059 118.731 115.700 -0.046 0.000 2.603 389 S HA 0.266 4.791 4.470 0.092 0.000 0.274 389 S C 0.286 174.899 174.600 0.022 0.000 1.168 389 S CA -0.803 57.413 58.200 0.027 0.000 0.963 389 S CB 1.223 64.431 63.200 0.014 0.000 1.078 389 S HN 0.579 nan 8.310 nan 0.000 0.477 390 L N 4.328 125.565 121.223 0.024 0.000 2.592 390 L HA 0.223 4.618 4.340 0.092 0.000 0.227 390 L C 1.691 178.529 176.870 -0.054 0.000 1.127 390 L CA 0.168 54.955 54.840 -0.089 0.000 0.884 390 L CB -0.082 41.831 42.059 -0.242 0.000 1.065 390 L HN 0.641 nan 8.230 nan 0.000 0.457 391 L N -0.142 121.078 121.223 -0.006 0.000 2.145 391 L HA 0.185 4.580 4.340 0.092 0.000 0.201 391 L C 0.179 177.052 176.870 0.005 0.000 1.075 391 L CA 1.582 56.419 54.840 -0.004 0.000 0.773 391 L CB 0.421 42.482 42.059 0.004 0.000 0.936 391 L HN 0.102 nan 8.230 nan 0.000 0.451 392 L N 0.493 121.726 121.223 0.016 0.000 2.568 392 L HA 0.451 4.846 4.340 0.092 0.000 0.262 392 L C -0.605 176.295 176.870 0.049 0.000 0.980 392 L CA -0.405 54.453 54.840 0.030 0.000 0.882 392 L CB 0.893 42.967 42.059 0.025 0.000 1.198 392 L HN 0.094 nan 8.230 nan 0.000 0.425 393 R N 2.559 123.100 120.500 0.068 0.000 2.594 393 R HA 0.801 5.196 4.340 0.092 0.000 0.272 393 R C 0.094 176.512 176.300 0.196 0.000 1.074 393 R CA 0.760 56.933 56.100 0.122 0.000 1.105 393 R CB 1.019 31.406 30.300 0.146 0.000 1.008 393 R HN 0.824 nan 8.270 nan 0.000 0.472 394 G N 1.964 110.922 108.800 0.264 0.000 2.428 394 G HA2 0.370 4.385 3.960 0.092 0.000 0.304 394 G HA3 0.370 4.385 3.960 0.092 0.000 0.304 394 G C -1.584 173.385 174.900 0.115 0.000 1.303 394 G CA -0.801 44.429 45.100 0.217 0.000 0.825 394 G HN 0.482 nan 8.290 nan 0.000 0.484 395 I N 0.835 121.389 120.570 -0.027 0.000 2.447 395 I HA 0.317 4.542 4.170 0.092 0.000 0.287 395 I C -0.401 175.688 176.117 -0.047 0.000 1.023 395 I CA -0.725 60.474 61.300 -0.170 0.000 1.083 395 I CB 2.349 40.127 38.000 -0.369 0.000 1.245 395 I HN 0.410 nan 8.210 nan 0.000 0.434 396 D N 2.893 123.281 120.400 -0.020 0.000 2.354 396 D HA 0.021 4.716 4.640 0.092 0.000 0.209 396 D C 0.255 176.599 176.300 0.072 0.000 1.015 396 D CA 1.092 55.112 54.000 0.032 0.000 0.867 396 D CB 0.428 41.246 40.800 0.031 0.000 0.933 396 D HN 0.427 nan 8.370 nan 0.000 0.520 397 H N -0.014 119.013 119.070 -0.072 0.000 3.083 397 H HA 0.356 4.966 4.556 0.091 0.000 0.339 397 H C -1.919 173.364 175.328 -0.076 0.000 1.020 397 H CA -0.637 55.373 56.048 -0.063 0.000 1.360 397 H CB 1.387 31.113 29.762 -0.060 0.000 1.811 397 H HN -0.120 nan 8.280 nan 0.000 0.493 398 L N 8.237 129.179 121.223 -0.468 0.000 2.529 398 L HA 0.419 4.814 4.340 0.092 0.000 0.260 398 L C -2.884 173.778 176.870 -0.346 0.000 0.997 398 L CA -1.322 53.329 54.840 -0.316 0.000 0.885 398 L CB 1.614 43.589 42.059 -0.141 0.000 1.185 398 L HN 0.439 nan 8.230 nan 0.000 0.442 399 P HA 0.311 nan 4.420 nan 0.000 0.271 399 P C -1.206 176.011 177.300 -0.139 0.000 1.220 399 P CA -0.060 62.907 63.100 -0.222 0.000 0.768 399 P CB 1.084 32.717 31.700 -0.113 0.000 0.848 400 V N 1.226 121.050 119.914 -0.150 0.000 2.925 400 V HA 0.603 4.778 4.120 0.092 0.000 0.311 400 V C -0.530 175.465 176.094 -0.165 0.000 1.104 400 V CA -1.221 60.991 62.300 -0.147 0.000 0.954 400 V CB 2.588 34.299 31.823 -0.187 0.000 1.022 400 V HN 0.255 nan 8.190 nan 0.000 0.427 401 R N 2.951 123.366 120.500 -0.142 0.000 2.198 401 R HA 0.529 4.924 4.340 0.092 0.000 0.339 401 R C 0.847 177.034 176.300 -0.189 0.000 1.020 401 R CA -0.559 55.459 56.100 -0.137 0.000 0.864 401 R CB 1.462 31.714 30.300 -0.079 0.000 1.105 401 R HN 0.806 nan 8.270 nan 0.000 0.463 402 L N 1.711 122.766 121.223 -0.280 0.000 2.081 402 L HA -0.224 4.171 4.340 0.092 0.000 0.212 402 L C 1.087 177.887 176.870 -0.116 0.000 1.080 402 L CA 1.433 56.015 54.840 -0.430 0.000 0.754 402 L CB -0.186 41.531 42.059 -0.570 0.000 0.893 402 L HN 0.686 nan 8.230 nan 0.000 0.433 403 D N -0.989 119.383 120.400 -0.046 0.000 2.593 403 D HA 0.287 4.982 4.640 0.092 0.000 0.241 403 D C 0.754 177.058 176.300 0.006 0.000 1.257 403 D CA 0.335 54.350 54.000 0.024 0.000 0.828 403 D CB -0.022 40.798 40.800 0.034 0.000 1.049 403 D HN 0.217 nan 8.370 nan 0.000 0.490 404 G N 0.000 108.791 108.800 -0.015 0.000 5.446 404 G HA2 0.000 4.015 3.960 0.092 0.000 0.244 404 G HA3 0.000 4.015 3.960 0.092 0.000 0.244 404 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 404 G HN 0.000 nan 8.290 nan 0.000 0.925